Bis(μ-3,5-dinitrosalicylato)hexaimidazoledicadmium(II) dihydrate
Hong Deng; Yong-Cai Qiu; Ying-Hua Li; Zhi-Hui Liu; Rong-Hua Zeng; Acta Crystallographica Section E 63 (2007) m1596–m1596; doi:10.1107/S1600536807021460

data_2213967
_publ_section_title
;
 Bis(\m-3,5-dinitrosalicylato)hexaimidazoledicadmium(II) dihydrate
;
_journal_coeditor_code           SJ2305
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1596
_journal_page_last               m1596
_journal_paper_doi               10.1107/S1600536807021460
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (C7 H3 N2 O7)2 (C3 H4 N2)6], 2H2 O'
_chemical_formula_moiety         'C32 H28 Cd2 N16 O14, 2(H2 O)'
_chemical_formula_sum            'C32 H32 Cd2 N16 O16'
_chemical_formula_weight         1121.54
_chemical_name_systematic
;
Bis(\m-3,5-dinitrosalicylato)hexaimidazoledicadmium(II) dihydrate
;
_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                63.967(2)
_cell_angle_beta                 73.013(2)
_cell_angle_gamma                79.712(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6267(3)
_cell_length_b                   10.5305(3)
_cell_length_c                   11.9560(4)
_cell_measurement_reflns_used    4650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     1039.75(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17831
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.8247
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.669
_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     341
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                4363
_reflns_number_total             4797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2305.cif
_cod_data_source_block           I
_cod_database_code               2213967
_cod_database_fobs_code          2213967