Di-μ-nitrato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'';κ^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[bis(3-nitrobenzohydrazide-κ^2^<i>N</i>',<i>O</i>)cadmium(II)] dinitrate
Chundak, S. Yu.; Lukachinec, L. Yu.; Daszkiewicz, M.; Acta Crystallographica Section E 63 (2007) m2893–m2893; doi:10.1107/S1600536807053792

data_2216719
_publ_section_title
;Di-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'';\k^3^<i>O</i>:<i>O</i>',<i>O</i>''-bis[bis(3-nitrobenzohydrazide-\k^2^<i>N</i>',<i>O</i>)cadmium(II)]
 dinitrate
;
_journal_coeditor_code           PV2040
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2893
_journal_page_last               m2893
_journal_paper_doi               10.1107/S1600536807053792
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd2 (N O3)2 (C7 H7 N3 O3)2 ](N O3)2'
_chemical_formula_moiety         'C14 H14 Cd N7 O9, N O3'
_chemical_formula_sum            'C14 H14 Cd N8 O12'
_chemical_formula_weight         598.73
_chemical_name_systematic
;
Di-\m-nitrato-\k^3^O,O':O'';\k^3^O:O',O''-bis[bis(3-nitrobenzohydrazide-
\k^2^N',O)cadmium(II)] dinitrate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9218(16)
_cell_length_b                   7.6237(15)
_cell_length_c                   34.325(7)
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.21
_cell_volume                     2068.8(7)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Version 1.9.0_c; Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4 with CCD area-detector'
_diffrn_measurement_method       \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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            26291
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.6723
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis; Oxford Diffraction, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.763
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0233P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                3275
_reflns_number_total             5111
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2040.cif
_cod_data_source_block           I
_cod_original_cell_volume        2068.7(7)
_cod_database_code               2216719
_cod_database_fobs_code          2216719