Bio-inspired copper complexes with Cu<sub>2</sub>S cores: (solvent) effects on oxygen reduction reactions.
Mangue, Jordan; Wehrung, Iris; Pécaut, Jacques; Ménage, Stéphane; Orio, Maylis; Torelli, Stéphane; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15576–15582; doi:10.1039/d4dt01629g

data_7716861
_publ_section_title
;
 Bio-inspired copper complexes with Cu<sub>2</sub>S cores: (solvent)
 effects on oxygen reduction reactions.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15576
_journal_page_last               15582
_journal_paper_doi               10.1039/d4dt01629g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H14 O4 S2'
_chemical_formula_sum            'C18 H14 O4 S2'
_chemical_formula_weight         358.41
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-04
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_audit_update_record
;
2024-06-04 deposited with the CCDC.	2024-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.363(3)
_cell_angle_beta                 104.018(3)
_cell_angle_gamma                108.327(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0729(3)
_cell_length_b                   9.8805(4)
_cell_length_c                   11.0153(4)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    92(1)
_cell_measurement_theta_max      32.1690
_cell_measurement_theta_min      2.6300
_cell_volume                     792.37(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      92(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -25.00  67.00   1.00   15.00    --   25.56 -99.00-180.00   92
  2  \w     -4.00  96.00   1.00   15.00    --   25.56  77.00 -60.00  100
  3  \w    -25.00  67.00   1.00   15.00    --   25.56 -99.00   0.00   92
  4  \w      4.00  94.00   1.00   15.00    --   25.56  57.00-120.00   90
  5  \w      4.00  94.00   1.00   15.00    --   25.56  57.00  60.00   90
  6  \w     -4.00  96.00   1.00   15.00    --   25.56  77.00 120.00  100
  7  \w    -48.00  42.00   1.00   15.00    --  -26.97  57.00 120.00   90
  8  \w    -53.00  45.00   1.00   15.00    --  -26.97  37.00  30.00   98
  9  \w    -71.00  46.00   1.00   15.00    --  -26.97  19.00 -60.00  117
 10  \w     35.00 101.00   1.00   15.00    --   25.56 178.00   0.00   66
 11  \w    -48.00   4.00   1.00   15.00    --  -26.97  56.00  89.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0820312000
_diffrn_orient_matrix_UB_12      0.0019166000
_diffrn_orient_matrix_UB_13      0.0432441000
_diffrn_orient_matrix_UB_21      -0.0478394000
_diffrn_orient_matrix_UB_22      -0.0671216000
_diffrn_orient_matrix_UB_23      0.0139848000
_diffrn_orient_matrix_UB_31      0.0189091000
_diffrn_orient_matrix_UB_32      -0.0381552000
_diffrn_orient_matrix_UB_33      -0.0502853000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19271
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         1.946
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+0.4575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4333
_reflns_number_total             4827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01629g2.cif
_cod_data_source_block           mn5
_cod_depositor_comments
'Adding full bibliography for 7716861--7716862.cif.'
_cod_original_cell_volume        792.37(5)
_cod_database_code               7716861
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 S2 O4'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
;
_shelx_res_checksum              977
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.049
_oxdiff_exptl_absorpt_empirical_full_min 0.970