Bis[hexaamminecobalt(III)] pentachloride nitrate
Wu, Qihui; Du, Chunyu; Lv, Yang; Chen, Guoliang; Pan, Qinhe; Acta Crystallographica Section E 68 (2012) i45–i46; doi:10.1107/S1600536812021332

data_2235320
_publ_section_title
;
 Bis[hexaamminecobalt(III)] pentachloride nitrate
;
_journal_coeditor_code           YK2056
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i45
_journal_page_last               i46
_journal_paper_doi               10.1107/S1600536812021332
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Co (N H3)6]2 Cl5 (N O3)'
_chemical_formula_moiety         '2(Co H18 N6 3+), N O3 -, 5(Cl -)'
_chemical_formula_sum            'Cl5 Co2 H36 N13 O3'
_chemical_formula_weight         561.53
_chemical_name_systematic
;
Bis[hexaamminecobalt(III)] pentachloride nitrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.147(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.118(4)
_cell_length_b                   14.985(3)
_cell_length_c                   6.8491(11)
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.67
_cell_volume                     2165.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      296(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            7927
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0641P)^2^+4.8344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                1870
_reflns_number_total             2813
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2056.cif
_cod_data_source_block           I
_cod_original_cell_volume        2165.8(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2235320
_cod_database_fobs_code          2235320