Aqua(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(4-nitrobenzohydrazide-κ^2^<i>N</i>^2^,<i>O</i>)cadmium(II) nitrate
Chundak, S. Yu.; Lukachinec, L. Yu.; Daszkiewicz, M.; Acta Crystallographica Section E 63 (2007) m2815–m2816; doi:10.1107/S1600536807051914

data_2216095
_publ_section_title
;Aqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(4-nitrobenzohydrazide-\k^2^<i>N</i>^2^,<i>O</i>)cadmium(II)
 nitrate
;
_journal_coeditor_code           PV2039
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2815
_journal_page_last               m2816
_journal_paper_doi               10.1107/S1600536807051914
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (N O3) (C7 H7 N3 O3)2 (H2 O)] N O3'
_chemical_formula_moiety         'C14 H16 Cd N7 O10 +, N O3 -'
_chemical_formula_sum            'C14 H16 Cd N8 O13'
_chemical_formula_weight         616.75
_chemical_name_systematic
;
Aqua(nitrato-\k^2^O,O')bis(4-nitrobenzohydrazide-\k^2^N^2^,O)cadmium(II)
nitrate
;
_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                101.314(8)
_cell_angle_beta                 96.944(7)
_cell_angle_gamma                92.410(7)
_cell_formula_units_Z            2
_cell_length_a                   5.6112(5)
_cell_length_b                   13.1253(12)
_cell_length_c                   14.8985(13)
_cell_measurement_reflns_used    4512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.75
_cell_volume                     1065.60(17)
_computing_cell_refinement       'CrysAlis (Mayer, 2006)'
_computing_data_collection       'CrysAlis (Mayer, 2006)'
_computing_data_reduction        'CrysAlis (Mayer, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15437
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_correction_T_min  0.7321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis; Mayer, 2006)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.481
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0340
_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^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                4512
_reflns_number_total             5431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2039.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1065.60(16)
_cod_database_code               2216095
_cod_database_fobs_code          2216095