 
data_eric045_sq 
  
_audit_creation_method            'SHELXL-2017/1' 
_shelx_SHELXL_version_number      '2017/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H10 Cu2 O12' 
_chemical_formula_weight          617.40 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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' 
 'Cu'  'Cu'  -1.9646   0.5888 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       trigonal 
_space_group_IT_number            164 
_space_group_name_H-M_alt         'P -3 m 1' 
_space_group_name_Hall            '-P 3 2"' 
  
_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, x-y, z' 
 '-x+y, -x, z' 
 'y, x, -z' 
 'x-y, -y, -z' 
 '-x, -x+y, -z' 
 '-x, -y, -z' 
 'y, -x+y, -z' 
 'x-y, x, -z' 
 '-y, -x, z' 
 '-x+y, y, z' 
 'x, x-y, z' 
  
_cell_length_a                    18.4598(7) 
_cell_length_b                    18.4598(7) 
_cell_length_c                    8.9338(4) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 120 
_cell_volume                      2636.5(2) 
_cell_formula_units_Z             3 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     9929 
_cell_measurement_theta_min       4.79 
_cell_measurement_theta_max       73.23 
  
_exptl_crystal_description        needle
_exptl_crystal_colour             green 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.167 
_exptl_crystal_F_000              924 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.487  
_exptl_crystal_size_mid           0.181 
_exptl_crystal_size_min           0.141  
_exptl_absorpt_coefficient_mu     1.906 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.4405  
_exptl_absorpt_correction_T_max   0.7538
_exptl_absorpt_process_details    'APEX3 (Bruker, 2015)' 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker AXS APEX diffractometer' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  8.33 
_diffrn_reflns_number             25068 
_diffrn_reflns_av_unetI/netI      0.0370 
_diffrn_reflns_av_R_equivalents   0.0605 
_diffrn_reflns_limit_h_min        -23 
_diffrn_reflns_limit_h_max        23 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          4.791 
_diffrn_reflns_theta_max          74.885 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.982 
_diffrn_measured_fraction_theta_full  0.988 
_diffrn_reflns_Laue_measured_fraction_max    0.982 
_diffrn_reflns_Laue_measured_fraction_full   0.988 
_diffrn_reflns_point_group_measured_fraction_max   0.982 
_diffrn_reflns_point_group_measured_fraction_full  0.988 
_reflns_number_total              1955 
_reflns_number_gt                 1633 
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)' 
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           
;
Formula reflects only atoms that could be assigned and
H-atoms with positions that could be calculated. Remaining 
disordered electron density was treated as a diffusec
contribution.
;
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.1939P)²+2.0207P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          1955 
_refine_ls_number_parameters      113 
_refine_ls_number_restraints      39 
_refine_ls_R_factor_all           0.0926 
_refine_ls_R_factor_gt            0.0838 
_refine_ls_wR_factor_ref          0.2779 
_refine_ls_wR_factor_gt           0.2560 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.030 
_refine_ls_shift/su_max           0.000 
_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 
Cu1 Cu 0.47552(2) 0.52448(2) 0.38226(8) 0.0622(4) Uani 1 2 d S T P . . 
O1 O 0.5203(3) 0.6291(2) 0.4937(4) 0.0815(10) Uani 1 1 d . . . . . 
O2 O 0.5600(3) 0.5879(2) 0.6962(4) 0.0807(9) Uani 1 1 d . . . . . 
O3 O 0.6497(8) 0.8249(4) 1.0600(10) 0.166(4) Uani 1 2 d S TU P . . 
O4 O 0.4354(2) 0.5646(2) 0.1919(7) 0.119(2) Uani 1 2 d S T P . . 
C1 C 0.5491(3) 0.6389(3) 0.6221(5) 0.0718(11) Uani 1 1 d . . . . . 
C2 C 0.5555(5) 0.7777(2) 0.6268(8) 0.0745(15) Uani 1 2 d S T P . . 
H2 H 0.532234 0.766119 0.528965 0.089 Uiso 1 2 calc R U P . . 
C3 C 0.5723(4) 0.7216(3) 0.6976(7) 0.0824(13) Uani 1 1 d . . . . . 
C4 C 0.6026(5) 0.7362(4) 0.8405(7) 0.1018(19) Uani 1 1 d . . . . . 
H4 H 0.611739 0.695889 0.889986 0.122 Uiso 1 1 calc R U . A . 
C5 C 0.6203(8) 0.8101(4) 0.9149(12) 0.123(4) Uani 1 2 d S T P A . 
C6 C 0.6705(17) 0.8910(14) 1.136(2) 0.168(7) Uani 0.5 1 d . U P A -1 
H6A H 0.623094 0.901712 1.140943 0.201 Uiso 0.5 1 calc R U P A -1 
H6B H 0.718352 0.939740 1.087334 0.201 Uiso 0.5 1 calc R U P A -1 
C7 C 0.6955(17) 0.8778(17) 1.298(2) 0.166(10) Uani 0.5 1 d . U P A -1 
C8A C 0.774(2) 0.862(3) 1.268(4) 0.183(11) Uani 0.274(16) 1 d . U P B -2 
C8B C 0.681(3) 0.767(5) 1.347(7) 0.183(11) Uani 0.226(16) 1 d . U P B -3 
C9 C 0.4414(6) 0.5586(6) 0.0736(16) 0.198(8) Uani 1 2 d S T 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 
Cu1 O1 1.951(3) 10_665 ? 
Cu1 O1 1.951(3) . ? 
Cu1 O2 1.966(3) 4_556 ? 
Cu1 O2 1.966(3) 7_666 ? 
Cu1 O4 2.130(5) . ? 
Cu1 Cu1 2.6224(14) 7_666 ? 
O1 C1 1.239(6) . ? 
O2 C1 1.247(5) . ? 
O3 C6 1.275(17) . ? 
O3 C5 1.379(12) . ? 
O4 C9 1.074(15) . ? 
C1 C3 1.520(7) . ? 
C2 C3 1.376(6) 12_565 ? 
C2 C3 1.376(6) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.366(8) . ? 
C4 C5 1.402(8) . ? 
C4 H4 0.9500 . ? 
C6 C7 1.58(3) . ? 
C6 H6A 0.9900 . ? 
C6 H6B 0.9900 . ? 
  
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 
O1 Cu1 O1 89.9(2) 10_665 . ? 
O1 Cu1 O2 168.23(14) 10_665 4_556 ? 
O1 Cu1 O2 89.86(18) . 4_556 ? 
O1 Cu1 O2 89.86(18) 10_665 7_666 ? 
O1 Cu1 O2 168.23(14) . 7_666 ? 
O2 Cu1 O2 88.0(2) 4_556 7_666 ? 
O1 Cu1 O4 96.46(17) 10_665 . ? 
O1 Cu1 O4 96.46(17) . . ? 
O2 Cu1 O4 95.26(18) 4_556 . ? 
O2 Cu1 O4 95.26(18) 7_666 . ? 
O1 Cu1 Cu1 83.30(10) 10_665 7_666 ? 
O1 Cu1 Cu1 83.30(10) . 7_666 ? 
O2 Cu1 Cu1 84.99(10) 4_556 7_666 ? 
O2 Cu1 Cu1 84.99(10) 7_666 7_666 ? 
O4 Cu1 Cu1 179.7(2) . 7_666 ? 
C1 O1 Cu1 123.8(3) . . ? 
C1 O2 Cu1 120.9(3) . 7_666 ? 
C6 O3 C5 125.9(9) . . ? 
C9 O4 Cu1 132.7(13) . . ? 
O1 C1 O2 126.8(4) . . ? 
O1 C1 C3 116.3(4) . . ? 
O2 C1 C3 116.8(4) . . ? 
C3 C2 C3 120.1(7) 12_565 . ? 
C3 C2 H2 120.0 12_565 . ? 
C3 C2 H2 120.0 . . ? 
C4 C3 C2 120.4(5) . . ? 
C4 C3 C1 119.6(5) . . ? 
C2 C3 C1 119.7(5) . . ? 
C3 C4 C5 120.5(6) . . ? 
C3 C4 H4 119.7 . . ? 
C5 C4 H4 119.7 . . ? 
O3 C5 C4 120.9(4) . . ? 
O3 C5 C4 120.9(4) . 12_565 ? 
C4 C5 C4 118.0(8) . 12_565 ? 
O3 C6 C7 108.0(18) . . ? 
O3 C6 H6A 110.1 . . ? 
C7 C6 H6A 110.1 . . ? 
O3 C6 H6B 110.1 . . ? 
C7 C6 H6B 110.1 . . ? 
H6A C6 H6B 108.4 . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
Cu1 O1 C1 O2 5.6(8) . . . . ? 
Cu1 O1 C1 C3 -173.5(3) . . . . ? 
Cu1 O2 C1 O1 -3.9(8) 7_666 . . . ? 
Cu1 O2 C1 C3 175.3(4) 7_666 . . . ? 
C3 C2 C3 C4 2.7(12) 12_565 . . . ? 
C3 C2 C3 C1 176.6(4) 12_565 . . . ? 
O1 C1 C3 C4 178.5(6) . . . . ? 
O2 C1 C3 C4 -0.8(9) . . . . ? 
O1 C1 C3 C2 4.5(8) . . . . ? 
O2 C1 C3 C2 -174.8(6) . . . . ? 
C2 C3 C4 C5 -2.7(13) . . . . ? 
C1 C3 C4 C5 -176.6(8) . . . . ? 
C6 O3 C5 C4 177.3(19) . . . . ? 
C6 O3 C5 C4 -6(3) . . . 12_565 ? 
C3 C4 C5 O3 179.1(10) . . . . ? 
C3 C4 C5 C4 2.7(18) . . . 12_565 ? 
C5 O3 C6 C7 176.9(17) . . . . ? 
  
_refine_diff_density_max    0.775 
_refine_diff_density_min   -0.462 
_refine_diff_density_rms    0.117 
  
  
  
  
