Synthesis, structure and characterization of two copper(II) supramolecular coordination polymers based on a multifunctional ligand 2-amino-4-sulfobenzoic acid
Wei, Yan; Zhang, Lei; Wang, Meng-Jie; Chen, Si-Chun; Wang, Zi-Hao; Zhang, Kou-Lin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615011432

data_2019988
_publ_section_title
;
 Synthesis, structure and characterization of two copper(II)
 supramolecular coordination polymers based on a multifunctional ligand
 2-amino-4-sulfobenzoic acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615011432
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cu (C7 H6 N2 O5 S) (H2 O)2]'
_chemical_formula_sum            'C7 H9 Cu N O7 S'
_chemical_formula_weight         314.77
_chemical_name_systematic
<i>catena</i>-Poly[[diaquacopper(II)]-\m-3-amino-4-carboxylatobenzene-1-sulfonato-\k^2^<i>O</i>^4^:<i>O</i>^4'^]
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 120.445(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4858(9)
_cell_length_b                   9.9337(11)
_cell_length_c                   14.5512(13)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5692
_cell_measurement_theta_min      2.6159
_cell_volume                     1057.5(2)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15782
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       massive
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.405
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2426
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      3.037
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.8556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                2186
_reflns_number_total             2426
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3088sup1.cif
_cod_data_source_block           zl10
_cod_original_formula_sum            'C7 H9 Ca0 Cu N O7 S'
_cod_original_cell_volume        1057.47(19)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019988
_cod_database_fobs_code          2019988