Crystal structure of [Co(NH~3~)~6~][Co(CO)~4~]~2~
Müller, Thomas G.; Kraus, Florian; Acta Crystallographica Section E 71 (2015) 1418–1420; doi:10.1107/S2056989015020290

data_2241270
_publ_section_title
;
 Crystal structure of [Co(NH~3~)~6~][Co(CO)~4~]~2~
;
_journal_coeditor_code           WM5229
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1418
_journal_page_last               1420
_journal_paper_doi               10.1107/S2056989015020290
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Co (N H3)6] [Co (C O)4]2'
_chemical_formula_moiety         'Co1 N6 H18 2+, 2(Co1 C4 O4 -)'
_chemical_formula_sum            'C8 H18 Co3 N6 O8'
_chemical_formula_weight         503.07
_chemical_name_common
'Hexaamminecobalt(II) bistetracarbonylcobaltate(-I)'
_chemical_name_systematic
;
Hexaamminecobalt(II) bis[tetracarbonylcobaltate(-I)]
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.3679(4)
_cell_length_b                   9.3679(4)
_cell_length_c                   18.3089(18)
_cell_measurement_reflns_used    15618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.37
_cell_measurement_theta_min      3.33
_cell_volume                     1391.48(16)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011) and
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7025
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.972
_diffrn_reflns_theta_min         3.338
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.9068
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(<i>X-RED32</i> and <i>X-SHAPE</i>; Stoe & Cie, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       block
_exptl_crystal_F_000             759
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.645
_refine_ls_extinction_coef       0.0040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0529P)^2^+1.0515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                910
_reflns_number_total             994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5229sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1391.48(18)
_cod_database_code               2241270
_shelx_hkl_checksum              58924
_shelx_res_checksum              83939
_shelxl_version_number           2.014
_cod_database_fobs_code 2241270