The crystal structure of catena-poly[aquachlorido(3,3′-([4,4′-bipyridine]-1,1′-diium-1,1′-diylbis(methylene))dibenzoato-κ2 O:O′)copper(II)] chloride dihydrate, C26H26Cl2CuN2O7
Gao, Xiaoli; Zhu, Kai; Wang, Wenmin; Lu, Liping; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 209–211; doi:10.1515/ncrs-2017-0201

data_8106101
_publ_section_title
;
 The crystal structure of
 catena-poly[aquachlorido(3,3&#x2032;-([4,4&#x2032;-bipyridine]-1,1&#x2032;-diium-1,1&#x2032;-diylbis(methylene))dibenzoato-\k2
 O:O&#x2032;)copper(II)] chloride dihydrate, C26H26Cl2CuN2O7
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              209
_journal_page_last               211
_journal_paper_doi               10.1515/ncrs-2017-0201
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 Cl Cu N2 O5,Cl,2(H2 O)'
_chemical_formula_sum            'C26 H26 Cl2 Cu N2 O7'
_chemical_formula_weight         612.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 118.957(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.225(4)
_cell_length_b                   14.918(3)
_cell_length_c                   11.589(3)
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.999
_cell_measurement_theta_min      2.257
_cell_volume                     2605.6(10)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.146(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.9935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4420
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0201_suppl.cif
_cod_data_source_block           zg87
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               8106101
_shelx_estimated_absorpt_t_min   0.669
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              78591
_shelx_hkl_checksum              25004