Crystal structure of aqua-bis(3,4-dimethoxybenzoato-κ1 O)-(2,2′-bipyridine-κ2 N,N′)copper(II), C28H26CuN2O9
He, Guofang; Sun, Junshan; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 543–544; doi:10.1515/ncrs-2017-0232

data_8106210
_publ_section_title
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 Crystal structure of aqua-bis(3,4-dimethoxybenzoato-\k1
 O)-(2,2&#x2032;-bipyridine-\k2 N,N&#x2032;)copper(II), C28H26CuN2O9
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              543
_journal_page_last               544
_journal_paper_doi               10.1515/ncrs-2017-0232
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C28 H28 Cu N2 O9'
_chemical_formula_weight         600.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2015
_cell_angle_alpha                90
_cell_angle_beta                 101.0120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3146(11)
_cell_length_b                   11.1769(10)
_cell_length_c                   19.3856(17)
_cell_measurement_reflns_used    5311
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.54
_cell_volume                     2619.1(4)
_computing_cell_refinement       'SAINT [10]'
_computing_data_collection       'SMART [10]'
_computing_data_reduction        'SAINT [10]'
_computing_molecular_graphics    'SHELXS-2015 [11]'
_computing_publication_material  'SHELXS-2015 [11]'
_computing_structure_refinement  'SHELXL-2015 [11]'
_computing_structure_solution    'SHELXS-2015 [11]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8180
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_min         2.141
_exptl_absorpt_coefficient_mu    0.894
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1244
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.5526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1005
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2831
_reflns_number_total             3161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0232_suppl.cif
_cod_data_source_block           sjs
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106210
_shelx_shelxl_version_number     2015
_shelx_res_checksum              14358
_shelx_hkl_checksum              51933