Synthesis and characterization of a cadmium(II)–organic supramolecular coordination compound based on the multifunctional 2-amino-5-sulfobenzoic acid ligand
Yuan, Gan-Yin; Zhang, Lei; Wang, Meng-Jie; Zhang, Kou-Lin; Acta Crystallographica Section C 72 (2016) 939–946; doi:10.1107/S2053229616016326

data_2020654
_publ_section_title
;
 Synthesis and characterization of a cadmium(II)--organic supramolecular
 coordination compound based on the multifunctional 2-amino-5-sulfobenzoic
 acid ligand
;
_journal_coeditor_code           YF3111
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              939
_journal_page_last               946
_journal_paper_doi               10.1107/S2053229616016326
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cd (C7 H6 N O5 S)2 (C14 H14 N4 O2)2 (H2 O)2], C14 H14 N4 O2, 4H2 O'
_chemical_formula_moiety         'C42 H46 Cd N10 O16 S2, C14 H12 N4 O2, 4(H2 O)'
_chemical_formula_sum            'C56 H66 Cd N14 O22 S2'
_chemical_formula_weight         1463.78
_chemical_name_systematic
;Bis(3-amino-4-carboxybenzenesulfonato-\k<i>O</i>^1^)diaquabis{<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide-\k<i>N</i>}cadmium(II)--<i>N</i>,<i>N</i>'-bis[(pyridin-4-yl)methyl]oxamide--water
(1/1/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.806(3)
_cell_angle_beta                 88.438(3)
_cell_angle_gamma                69.247(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8873(12)
_cell_length_b                   11.4736(12)
_cell_length_c                   13.4521(15)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5115
_cell_measurement_theta_min      2.4657
_cell_volume                     1570.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2005)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23608
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.518
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7122
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0490P)^2^+0.5959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0792
_reflns_number_gt                6299
_reflns_number_total             7122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yf3111sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020654.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2020654
_cod_database_fobs_code          2020654