Crystal structure of tetra[(2,6-dicarboxylato-2',6'-dicarboxy-1,1'-biphenyl)-(6,6'-dimethyl-2,2'-bipyridine)copper(II)] pentahydrate, [Cu(C16H8O8)(C12H12N2)]4 · 5H2O
Xi-Ying Hu; Jian-Xu Wang; Wen-Wen Shan; Zeitschrift für Kristallographie - New Crystal Structures 227 (2012) 227–; doi:

data_8103309
_publ_section_title
;
 Crystal structure of
 tetra[(2,6-dicarboxylato-2',6'-dicarboxy-1,1'-biphenyl)-(6,6'-dimethyl-2,2'-bipyridine)copper(II)]
 pentahydrate, [Cu(C16H8O8)(C12H12N2)]4 &#x00B7; 5H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              227
_journal_volume                  227
_journal_year                    2012
_chemical_formula_moiety         '4(C28 H20 Cu N2 O8), 5(H2 O)'
_chemical_formula_sum            'C112 H90 Cu4 N8 O37'
_chemical_formula_weight         2394.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-03 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.705(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.147(2)
_cell_length_b                   17.955(4)
_cell_length_c                   17.301(3)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    276(2)
_cell_measurement_theta_max      54.819
_cell_measurement_theta_min      2.269
_cell_volume                     2559.6(9)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)[14]'
_computing_data_reduction        'SAINT(Bruker, 2009)[14]'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)[15]'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)[17]'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[16]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)[14]'
_diffrn_ambient_temperature      276(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13641
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.8526
_exptl_absorpt_correction_T_min  0.8381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                2977
_reflns_number_total             4500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3508.cff
_cod_data_source_block           a
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8103309