μ-1,6-Dioxo-1,6-diphenylhexane-3,4-diolato-bis[(2,2′-bipyridine)chloridocopper(II)] dihydrate
Nye, Luke; Telfer, Shane G.; Turnbull, Mark M.; IUCrData 8 (2023) x230713–; doi:10.1107/S2414314623007137

data_1569756
_publ_section_title
;
 \m-1,6-Dioxo-1,6-diphenylhexane-3,4-diolato-bis[(2,2&#x2032;-bipyridine)chloridocopper(II)]
 dihydrate
;
_journal_coeditor_code           TK4095
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230713
_journal_paper_doi               10.1107/S2414314623007137
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu2 (C18 H12 O4) Cl2 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C38 H28 Cl2 Cu2 N4 O4, 2 (H2 O)'
_chemical_formula_sum            'C38 H32 Cl2 Cu2 N4 O6'
_chemical_formula_weight         838.65
_chemical_name_systematic
'\m-1,6-Dioxo-1,6-diphenylhexane-3,4-diolato-bis[(2,2'-bipyridine)chloridocopper(II)] dihydrate'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                106.426(7)
_cell_angle_beta                 109.090(8)
_cell_angle_gamma                90.373(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7211(2)
_cell_length_b                   10.4194(2)
_cell_length_c                   10.5243(7)
_cell_measurement_reflns_used    3450
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.0
_cell_measurement_theta_min      6.6
_cell_volume                     861.67(9)
_computing_cell_refinement
;
<i>PROCESS-AUTO</i> (Rigaku, 1998)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2005)
;
_computing_data_reduction
;
<i>PROCESS-AUTO</i> (Rigaku, 1998)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7470
_diffrn_reflns_theta_full        61.131
_diffrn_reflns_theta_max         61.131
_diffrn_reflns_theta_min         6.618
_exptl_absorpt_coefficient_mu    3.409
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Rigaku, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0514P)^2^+0.1469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                1901
_reflns_number_total             2552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4095.cif
_cod_data_source_block           I
_cod_original_cell_volume        861.67(8)
_cod_database_code               1569756
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              65150
_shelx_res_checksum              82452