 
data_saccoit_RT
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Ca2.06 H8.02 Cu0.10 F0.97 Mg0.07 Mn1.78 O9.58 S0.39' 
_chemical_formula_weight          380.65

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mn'  'Mn'   0.3368   0.7283
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ca'  'Ca'   0.2262   0.3064
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Mg'  'Mg'   0.0486   0.0363
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            130
_space_group_name_H-M_alt         'P 4/n c c'
_space_group_name_Hall            '-P 4a 2ac'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y+1/2, x, z'
 '-x+1/2, -y+1/2, z'
 'y, -x+1/2, z'
 'x+1/2, -y, -z+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-x, y+1/2, -z+1/2'
 '-y, -x, -z+1/2'
 '-x, -y, -z'
 'y-1/2, -x, -z'
 'x-1/2, y-1/2, -z'
 '-y, x-1/2, -z'
 '-x-1/2, y, z-1/2'
 '-y-1/2, -x-1/2, z-1/2'
 'x, -y-1/2, z-1/2'
 'y, x, z-1/2'
 
_cell_length_a                    12.8352(14)
_cell_length_b                    12.8352(14)
_cell_length_c                    5.6213(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      926.1(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     2.730          
_exptl_crystal_F_000              756
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.700
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     3.946
_shelx_estimated_absorpt_T_min    0.169
_shelx_estimated_absorpt_T_max    0.858
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             36573
_diffrn_reflns_av_unetI/netI      0.0196
_diffrn_reflns_av_R_equivalents   0.0750
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          4.491
_diffrn_reflns_theta_max          36.576
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.995
_reflns_number_total              1148
_reflns_number_gt                 927
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+2.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    difmap
_refine_ls_hydrogen_treatment     refxyz
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          1148
_refine_ls_number_parameters      49
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0425
_refine_ls_R_factor_gt            0.0317
_refine_ls_wR_factor_ref          0.0895
_refine_ls_wR_factor_gt           0.0804
_refine_ls_goodness_of_fit_ref    1.203
_refine_ls_restrained_S_all       1.203
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Ca Ca 0.64949(3) 0.14949(3) 0.250000 0.01226(11) Uani 1 2 d S T P . .
Mn Mn 0.54233(2) 0.45767(2) 0.250000 0.00997(10) Uani 0.89 2 d S T P . .
Cu Cu 0.54233(2) 0.45767(2) 0.250000 0.00997(10) Uani 0.05 2 d S T P . .
Mg Mg 0.54233(2) 0.45767(2) 0.250000 0.00997(10) Uani 0.034 2 d S T P . .
Ca2 Ca 0.54233(2) 0.45767(2) 0.250000 0.00997(10) Uani 0.026 2 d S T P . .
F F 0.750000 0.250000 0.500000 0.0112(4) Uani 1 4 d S T P . .
O1 O 0.52086(12) 0.59317(11) 0.3917(3) 0.0140(2) Uani 1 1 d D . . . .
H1 H 0.5735(18) 0.627(2) 0.414(6) 0.021 Uiso 1 1 d D U . . .
O2 O 0.68134(11) 0.44496(12) 0.3723(3) 0.0148(2) Uani 1 1 d D . . . .
H2 H 0.700(2) 0.5029(17) 0.413(6) 0.022 Uiso 1 1 d D U . . .
S S 0.750000 0.750000 0.1680(10) 0.0511(12) Uani 0.5 4 d S T P . .
O3 O 0.7437(8) 0.6542(6) 0.432(5) 0.199(9) Uani 0.5 1 d . . P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ca F 2.3029(4) . ?
Ca F 2.3029(4) 13_755 ?
Ca O1 2.4368(16) 4 ?
Ca O1 2.4368(16) 7_645 ?
Ca O2 2.4788(16) 15_565 ?
Ca O2 2.4788(16) 12_656 ?
Ca O2 2.5802(15) 3_655 ?
Ca O2 2.5802(15) 8_665 ?
Ca Mn 3.4181(5) 12_655 ?
Ca Mn 3.4181(4) 12_656 ?
Ca Mn 3.4818(7) 4 ?
Ca Ca 3.6488(11) 3_655 ?
Mn O2 1.9190(15) 8_665 ?
Mn O2 1.9190(15) . ?
Mn O1 1.9326(15) . ?
Mn O1 1.9327(15) 8_665 ?
Mn O1 2.2671(15) 16 ?
Mn O1 2.2671(15) 9_666 ?
Mn Mn 3.2033(5) 9_665 ?
Mn Mn 3.2033(5) 9_666 ?
O1 H1 0.814(18) . ?
O2 H2 0.814(18) . ?
S O3 1.81(2) 16 ?
S O3 1.81(2) 13_755 ?
S O3 1.81(2) 15_575 ?
S O3 1.81(2) 14_775 ?
S O3 1.93(2) . ?
S O3 1.93(2) 3_665 ?
S O3 1.93(2) 2_655 ?
S O3 1.93(2) 4_565 ?
O3 O3 1.742(10) 2_655 ?
O3 O3 1.743(10) 4_565 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
F Ca F 75.213(17) . 13_755 ?
F Ca O1 117.99(4) . 4 ?
F Ca O1 150.27(4) 13_755 4 ?
F Ca O1 150.27(4) . 7_645 ?
F Ca O1 117.99(4) 13_755 7_645 ?
O1 Ca O1 64.82(7) 4 7_645 ?
F Ca O2 134.77(4) . 15_565 ?
F Ca O2 70.06(4) 13_755 15_565 ?
O1 Ca O2 83.69(5) 4 15_565 ?
O1 Ca O2 73.91(5) 7_645 15_565 ?
F Ca O2 70.06(4) . 12_656 ?
F Ca O2 134.77(4) 13_755 12_656 ?
O1 Ca O2 73.91(5) 4 12_656 ?
O1 Ca O2 83.69(5) 7_645 12_656 ?
O2 Ca O2 153.50(7) 15_565 12_656 ?
F Ca O2 68.23(3) . 3_655 ?
F Ca O2 87.39(4) 13_755 3_655 ?
O1 Ca O2 74.99(5) 4 3_655 ?
O1 Ca O2 134.66(5) 7_645 3_655 ?
O2 Ca O2 81.93(4) 15_565 3_655 ?
O2 Ca O2 105.12(3) 12_656 3_655 ?
F Ca O2 87.39(4) . 8_665 ?
F Ca O2 68.23(3) 13_755 8_665 ?
O1 Ca O2 134.66(5) 4 8_665 ?
O1 Ca O2 74.99(5) 7_645 8_665 ?
O2 Ca O2 105.12(3) 15_565 8_665 ?
O2 Ca O2 81.93(4) 12_656 8_665 ?
O2 Ca O2 149.52(7) 3_655 8_665 ?
F Ca Mn 162.293(15) . 12_655 ?
F Ca Mn 87.080(10) 13_755 12_655 ?
O1 Ca Mn 77.78(4) 4 12_655 ?
O1 Ca Mn 41.47(4) 7_645 12_655 ?
O2 Ca Mn 33.41(3) 15_565 12_655 ?
O2 Ca Mn 125.02(4) 12_656 12_655 ?
O2 Ca Mn 111.63(3) 3_655 12_655 ?
O2 Ca Mn 86.01(3) 8_665 12_655 ?
F Ca Mn 87.080(10) . 12_656 ?
F Ca Mn 162.293(15) 13_755 12_656 ?
O1 Ca Mn 41.47(4) 4 12_656 ?
O1 Ca Mn 77.78(4) 7_645 12_656 ?
O2 Ca Mn 125.02(4) 15_565 12_656 ?
O2 Ca Mn 33.41(3) 12_656 12_656 ?
O2 Ca Mn 86.01(3) 3_655 12_656 ?
O2 Ca Mn 111.63(3) 8_665 12_656 ?
Mn Ca Mn 110.627(19) 12_655 12_656 ?
F Ca Mn 142.393(9) . 4 ?
F Ca Mn 142.393(9) 13_755 4 ?
O1 Ca Mn 32.41(3) 4 4 ?
O1 Ca Mn 32.41(3) 7_645 4 ?
O2 Ca Mn 76.75(4) 15_565 4 ?
O2 Ca Mn 76.75(4) 12_656 4 ?
O2 Ca Mn 105.24(4) 3_655 4 ?
O2 Ca Mn 105.24(4) 8_665 4 ?
Mn Ca Mn 55.314(10) 12_655 4 ?
Mn Ca Mn 55.314(10) 12_656 4 ?
F Ca Ca 37.607(9) . 3_655 ?
F Ca Ca 37.607(9) 13_755 3_655 ?
O1 Ca Ca 147.59(3) 4 3_655 ?
O1 Ca Ca 147.59(3) 7_645 3_655 ?
O2 Ca Ca 103.25(4) 15_565 3_655 ?
O2 Ca Ca 103.25(4) 12_656 3_655 ?
O2 Ca Ca 74.76(3) 3_655 3_655 ?
O2 Ca Ca 74.76(4) 8_665 3_655 ?
Mn Ca Ca 124.686(10) 12_655 3_655 ?
Mn Ca Ca 124.686(10) 12_656 3_655 ?
Mn Ca Ca 180.0 4 3_655 ?
O2 Mn O2 88.29(9) 8_665 . ?
O2 Mn O1 175.16(6) 8_665 . ?
O2 Mn O1 93.52(7) . . ?
O2 Mn O1 93.52(7) 8_665 8_665 ?
O2 Mn O1 175.16(6) . 8_665 ?
O1 Mn O1 85.03(9) . 8_665 ?
O2 Mn O1 89.42(6) 8_665 16 ?
O2 Mn O1 94.65(6) . 16 ?
O1 Mn O1 94.90(6) . 16 ?
O1 Mn O1 80.90(6) 8_665 16 ?
O2 Mn O1 94.65(6) 8_665 9_666 ?
O2 Mn O1 89.42(6) . 9_666 ?
O1 Mn O1 80.90(6) . 9_666 ?
O1 Mn O1 94.90(6) 8_665 9_666 ?
O1 Mn O1 174.34(8) 16 9_666 ?
O2 Mn Mn 91.71(5) 8_665 9_665 ?
O2 Mn Mn 131.19(5) . 9_665 ?
O1 Mn Mn 90.47(5) . 9_665 ?
O1 Mn Mn 44.33(5) 8_665 9_665 ?
O1 Mn Mn 36.57(4) 16 9_665 ?
O1 Mn Mn 139.09(4) 9_666 9_665 ?
O2 Mn Mn 131.19(5) 8_665 9_666 ?
O2 Mn Mn 91.71(5) . 9_666 ?
O1 Mn Mn 44.33(5) . 9_666 ?
O1 Mn Mn 90.47(5) 8_665 9_666 ?
O1 Mn Mn 139.09(4) 16 9_666 ?
O1 Mn Mn 36.57(4) 9_666 9_666 ?
Mn Mn Mn 122.67(3) 9_665 9_666 ?
O2 Mn Ca 83.47(5) 8_665 10_666 ?
O2 Mn Ca 45.34(5) . 10_666 ?
O1 Mn Ca 94.62(5) . 10_666 ?
O1 Mn Ca 139.33(5) 8_665 10_666 ?
O1 Mn Ca 139.34(4) 16 10_666 ?
O1 Mn Ca 45.38(4) 9_666 10_666 ?
Mn Mn Ca 173.979(19) 9_665 10_666 ?
Mn Mn Ca 63.352(12) 9_666 10_666 ?
O2 Mn Ca 45.34(5) 8_665 10_665 ?
O2 Mn Ca 83.47(5) . 10_665 ?
O1 Mn Ca 139.33(5) . 10_665 ?
O1 Mn Ca 94.62(5) 8_665 10_665 ?
O1 Mn Ca 45.38(4) 16 10_665 ?
O1 Mn Ca 139.34(4) 9_666 10_665 ?
Mn Mn Ca 63.352(13) 9_665 10_665 ?
Mn Mn Ca 173.979(19) 9_666 10_665 ?
Ca Mn Ca 110.627(19) 10_666 10_665 ?
O2 Mn Ca 135.85(5) 8_665 2 ?
O2 Mn Ca 135.85(5) . 2 ?
O1 Mn Ca 42.51(5) . 2 ?
O1 Mn Ca 42.51(5) 8_665 2 ?
O1 Mn Ca 87.17(4) 16 2 ?
O1 Mn Ca 87.17(4) 9_666 2 ?
Mn Mn Ca 61.334(12) 9_665 2 ?
Mn Mn Ca 61.334(12) 9_666 2 ?
Ca Mn Ca 124.687(10) 10_666 2 ?
Ca Mn Ca 124.687(10) 10_665 2 ?
Ca F Ca 111.863(9) . 12_656 ?
Ca F Ca 111.863(9) . 10_666 ?
Ca F Ca 104.787(17) 12_656 10_666 ?
Ca F Ca 104.787(17) . 3_655 ?
Ca F Ca 111.863(9) 12_656 3_655 ?
Ca F Ca 111.863(9) 10_666 3_655 ?
Mn O1 Mn 99.10(6) . 9_666 ?
Mn O1 Ca 105.08(6) . 2 ?
Mn O1 Ca 93.14(5) 9_666 2 ?
Mn O1 H1 115(2) . . ?
Mn O1 H1 108(2) 9_666 . ?
Ca O1 H1 130(2) 2 . ?
Mn O2 Ca 101.25(6) . 10_666 ?
Mn O2 Ca 136.63(8) . 3_655 ?
Ca O2 Ca 97.89(5) 10_666 3_655 ?
Mn O2 H2 107(2) . . ?
Ca O2 H2 105(3) 10_666 . ?
Ca O2 H2 105(2) 3_655 . ?
O3 S O3 57.6(8) 16 13_755 ?
O3 S O3 57.6(8) 16 15_575 ?
O3 S O3 85.8(13) 13_755 15_575 ?
O3 S O3 85.8(13) 16 14_775 ?
O3 S O3 57.6(8) 13_755 14_775 ?
O3 S O3 57.6(8) 15_575 14_775 ?
O3 S O3 120.4(5) 16 . ?
O3 S O3 97.6(3) 13_755 . ?
O3 S O3 174.1(9) 15_575 . ?
O3 S O3 128.4(5) 14_775 . ?
O3 S O3 128.4(5) 16 3_665 ?
O3 S O3 174.1(9) 13_755 3_665 ?
O3 S O3 97.6(3) 15_575 3_665 ?
O3 S O3 120.4(5) 14_775 3_665 ?
O3 S O3 79.4(11) . 3_665 ?
O3 S O3 174.1(8) 16 2_655 ?
O3 S O3 120.4(5) 13_755 2_655 ?
O3 S O3 128.4(5) 15_575 2_655 ?
O3 S O3 97.6(3) 14_775 2_655 ?
O3 S O3 53.7(7) . 2_655 ?
O3 S O3 53.7(7) 3_665 2_655 ?
O3 S O3 97.6(3) 16 4_565 ?
O3 S O3 128.4(5) 13_755 4_565 ?
O3 S O3 120.4(5) 15_575 4_565 ?
O3 S O3 174.1(8) 14_775 4_565 ?
O3 S O3 53.7(7) . 4_565 ?
O3 S O3 53.7(7) 3_665 4_565 ?
O3 S O3 79.4(11) 2_655 4_565 ?
O3 O3 O3 90.000(1) 2_655 4_565 ?
O3 O3 S 61.2(4) 2_655 13_756 ?
O3 O3 S 61.2(4) 4_565 13_756 ?
O3 O3 S 63.2(3) 2_655 . ?
O3 O3 S 63.2(3) 4_565 . ?
S O3 S 97.4(3) 13_756 . ?
 
_refine_diff_density_max    1.731
_refine_diff_density_min   -0.928
_refine_diff_density_rms    0.138



