Tetrapropylammonium <i>trans</i>-diamminetetranitrocobaltate(III)
Vermani, Bal Krishan; Sharma, Raj Pal; Gill, Dip Singh; Pretto, Loretta; Ferretti, Valeria; Acta Crystallographica Section E 62 (2006) m2412–m2414; doi:10.1107/S1600536806034313

data_2210493
_publ_section_title
;
 Tetrapropylammonium <i>trans</i>-diamminetetranitrocobaltate(III)
;
_journal_coeditor_code           BH2033
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2412
_journal_page_last               m2414
_journal_paper_doi               10.1107/S1600536806034313
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C12 H28 N) [Co (N1 O2)4 (N H3)2]'
_chemical_formula_moiety         'C12 H28 N +, Co H6 N6 O8 -'
_chemical_formula_sum            'C12 H34 Co N7 O8'
_chemical_formula_weight         463.39
_chemical_melting_point          465
_chemical_name_systematic
;
trans-diamminetetranitrocobalt(III)
;
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.44830(10)
_cell_length_b                   8.5304(4)
_cell_length_c                   22.5347(5)
_cell_measurement_reflns_used    22694
_cell_measurement_temperature    295
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4507.5(2)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22694
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.81
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing,1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.649
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9899
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                7560
_reflns_number_total             9899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2033.cif
_cod_data_source_block           I
_cod_database_code               2210493
_cod_database_fobs_code          2210493