Crystal structure of catena-[(5-sulfosalicylato-?2O,O')bis(?2-4-thiolatopyridinium-?2S:S)cadmium(II)] hydrate, Cd(C7H4O6S)(C5H5NS)2 · 2.5H2O
Jun-Xia Li; Zhong-Xiang Du; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 331–; doi:

data_8103071
_publ_section_title
;
 Crystal structure of
 catena-[(5-sulfosalicylato-?2O,O')bis(?2-4-thiolatopyridinium-?2S:S)cadmium(II)]
 hydrate, Cd(C7H4O6S)(C5H5NS)2 &#x00B7; 2.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C19 H16 N4 O3 Zn'
_chemical_formula_weight         413.73
_chemical_name_systematic
;
2,2'-(1,2-propanediyl)bis(1H-benzimidazole) 
(2,3-dihydroxybutanedioic acid)Zinc(II), C~19~H~15.47~N~4~O~3~Zn
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 96.572(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.501(5)
_cell_length_b                   18.589(5)
_cell_length_c                   10.296(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1806.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9016
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0644P)^2^+0.1067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2369
_reflns_number_total             3192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3240.cff
_cod_data_source_block           11
_cod_database_code               8103071