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_2021032
_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
'[Cu (C10 H16 N6)2 (H2 O)2] (C7 H6 N O5 S)2, 2H2 O'
_chemical_formula_moiety         'C20 H36 Cu N12 O2, 2(C7 H6 N O5 S), 2(H2 O)'
_chemical_formula_sum            'C34 H52 Cu N14 O14 S2'
_chemical_formula_weight         1008.55
_chemical_name_systematic
;<i>catena</i>-Poly[[diaquacopper(II)-\m-1,6-bis(1<i>H</i>-1,2,4-triazol-1-yl)hexane-\k^2^<i>N</i>^4^:<i>N</i>^4'^]
bis(3-amino-4-carboxybenzenesulfonate) dihydrate]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7110(14)
_cell_length_b                   19.1598(19)
_cell_length_c                   8.9327(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4426
_cell_measurement_theta_min      2.5937
_cell_volume                     2346.6(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20614
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.063
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       massive
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1740 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         5240
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0528P)^2^+0.1297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                4419
_reflns_number_total             5240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3107sup1.cif
_cod_data_source_block           001
_cod_database_code               2021032
_shelx_hkl_checksum              89619
_shelx_res_checksum              2723
_cod_database_fobs_code 2021032