<i>catena</i>-Poly[[[(4-aminobenzoato-κ<i>N</i>)aqua(2,2'-diamino-4,4'-bithiazole-κ^2^<i>N</i>,<i>N</i>')nickel(II)]-μ-4-aminobenzoato-κ^2^<i>N</i>:<i>O</i>] monohydrate]
Bing-Xin Liu; Duan-Jun Xu; Acta Crystallographica Section E 62 (2006) m2670–m2672; doi:10.1107/S1600536806037925

data_2210731
_publ_section_title
;<i>catena</i>-Poly[[[(4-aminobenzoato-\k<i>N</i>)aqua(2,2'-diamino-4,4'-bithiazole-\k^2^<i>N</i>,<i>N</i>')nickel(II)]-\m-4-aminobenzoato-\k^2^<i>N</i>:<i>O</i>]
 monohydrate]
;
_journal_coeditor_code           NG2101
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2670
_journal_page_last               m2672
_journal_paper_doi               10.1107/S1600536806037925
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ni (C7 H6 N O2)2 (C6 H6 N4 S2) (H2 O)], H2 O'
_chemical_formula_moiety         'C20 H20 N6 Ni O5 S2, H2 O'
_chemical_formula_sum            'C20 H22 N6 Ni O6 S2'
_chemical_formula_weight         565.27
_chemical_name_systematic
;catena-Poly[[[(4-aminobenzoato-\kN)aqua(2,2'-diamino-4,4'-bithiazole-\k^2^N,N')-
nickel(II)]-\m-4-aminobenzoato-\k^2^N:O]
 monohydrate]
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.383(3)
_cell_length_b                   9.082(2)
_cell_length_c                   10.929(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      5.2
_cell_volume                     2320.9(7)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.126
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3891
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details 'Flack (1983), 1766 Friedel pairs'
_refine_ls_abs_structure_Flack   0.14(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.129
_refine_ls_R_factor_gt           0.059
_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^)+(0.1078P)^2^P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.152
_refine_ls_wR_factor_ref         0.217
_reflns_number_gt                2591
_reflns_number_total             3891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2101.cif
_cod_data_source_block           I
_cod_database_code               2210731
_cod_database_fobs_code          2210731