A new copper(II) supramolecular coordination polymer and a dinuclear compound with multifunctional 2-amino-5-sulfobenzoic acid and flexible N-donor ligands: synthesis, structure and characterization
Li, Peng-Cheng; Zhang, Kou-Lin; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618002474

data_2021033
_publ_section_title
;
 A new copper(II) supramolecular coordination polymer and a dinuclear
 compound with multifunctional 2-amino-5-sulfobenzoic acid and flexible
 N-donor ligands: synthesis, structure and characterization
;
_journal_coeditor_code           OV3107
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618002474
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Cu2 (C7 H5 N1 O5 S1)2 (C14 H14 N4)2 (H2 O1)2], 3H2 O'
_chemical_formula_moiety         'C42 H42 Cu2 N10 O12 S2, 3(H2 O)'
_chemical_formula_sum            'C42 H48 Cu2 N10 O15 S2'
_chemical_formula_weight         1124.10
_chemical_name_systematic
'Bis(\m-2-amino-5-sulfonatobenzoato-\k^2^<i>O</i>^1^:<i>O</i>^1'^)bis{\m-1,2-bis[(1<i>H</i>-imidazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}bis[aquacopper(II)] trihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 99.905(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.787(2)
_cell_length_b                   12.0409(12)
_cell_length_c                   20.699(2)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3689
_cell_measurement_theta_min      2.1659
_cell_volume                     4612.6(8)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2017 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0396
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47208
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       massive
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.785
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+3.4892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                7450
_reflns_number_total             10554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3107sup1.cif
_cod_data_source_block           002
_cod_database_code               2021033
_cod_database_fobs_code          2021033
_shelx_hkl_checksum              98195
_shelx_res_checksum              12154