Tetrakis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)(nitrato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) nitrate
Wang, Su-Qing; Jian, Fang-Fang; Acta Crystallographica Section E 64 (2008) m1532–; doi:10.1107/S160053680803626X

data_2220050
_publ_section_title
;Tetrakis(3,5-dimethyl-1<i>H</i>-pyrazole-\k<i>N</i>^2^)(nitrato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
 nitrate
;
_journal_coeditor_code           AT2668
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1532
_journal_paper_doi               10.1107/S160053680803626X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N O3) (C5 H8 N2)4] N1 O3'
_chemical_formula_moiety         'C20 H32 Cd N9 O3 +, N1 O3 -'
_chemical_formula_sum            'C20 H32 Cd N10 O6'
_chemical_formula_weight         620.97
_chemical_name_systematic
;Tetrakis(3,5-dimethyl-1H-pyrazole-\kN^2^)(nitrato-\k^2^O,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                94.79(3)
_cell_angle_beta                 105.61(3)
_cell_angle_gamma                90.68(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1790(18)
_cell_length_b                   11.353(2)
_cell_length_c                   13.669(3)
_cell_measurement_reflns_used    6067
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.27
_cell_volume                     1366.2(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.868
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0885P)^2^+1.8569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                4677
_reflns_number_total             5035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2668.cif
_cod_data_source_block           I
_cod_database_code               2220050
_cod_database_fobs_code          2220050