Preparation and characterization of two new Cu<sup>II</sup> supramolecular coordination polymers incorporating sulfobenzoate and flexible heterocyclic ligands.
Chu, Xin; Zhang, Kou Lin; Acta crystallographica. Section C, Structural chemistry 73 (2017) 1087–1097; doi:10.1107/S2053229617014899

data_2311943
_publ_section_title
;
 Preparation and characterization of two new Cu<sup>II</sup>
 supramolecular coordination polymers incorporating sulfobenzoate and
 flexible heterocyclic ligands.
;
_journal_coeditor_code           KY3127
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              1087
_journal_page_last               1097
_journal_paper_doi               10.1107/S2053229617014899
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Cu (C7 H6 N O5 S) (C12 H12 N6)2 (H2 O)] (C7 H6 N O5 S), 4H2 O'
_chemical_formula_moiety
'C31 H32 Cu1 N13 O6 S1 +, C7 H6 N O5 S -, 4H2 O'
_chemical_formula_sum            'C38 H46 Cu N14 O15 S2'
_chemical_formula_weight         1066.58
_chemical_name_systematic
;Poly[[(3-amino-4-carboxybenzenesulfonato-\k<i>O</i>)aquabis[\m~2~-1,4-bis(triazol-1-ylmethyl)benzene-\k^2^<i>N</i>^4^:<i>N</i>^4'^]copper(II)]
3-amino-4-carboxybenzenesulfonate 3.5-hydrate]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.325(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.390(3)
_cell_length_b                   11.8710(15)
_cell_length_c                   16.048(2)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.1022
_cell_measurement_theta_min      2.2493
_cell_volume                     4618.2(10)
_computing_cell_refinement
;
SMART (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71401
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2211
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.956
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10691
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0891P)^2^+5.1487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                7337
_reflns_number_total             10691
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ky3127sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311943