Bis(triethylammonium) tetrachloridocobaltate(II)
Azadbakht, Reza; Hadadzadeh, Hassan; Amiri Rudbari, Hadi; Acta Crystallographica Section E 68 (2012) m859–; doi:10.1107/S1600536812022441

data_2234900
_publ_section_title
;
 Bis(triethylammonium) tetrachloridocobaltate(II)
;
_journal_coeditor_code           BG2461
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m859
_journal_paper_doi               10.1107/S1600536812022441
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C6 H16 N)2 [Co Cl4]'
_chemical_formula_moiety         '2(C6 H16 N +), Cl4 Co 2-'
_chemical_formula_sum            'C12 H32 Cl4 Co N2'
_chemical_formula_weight         405.13
_chemical_name_systematic
;
Bis(triethylammonium) tetrachloridocobaltate(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.981(5)
_cell_length_b                   13.226(5)
_cell_length_c                   25.946(10)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.31
_cell_volume                     4111(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in 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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.1167
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42005
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0298P)^2^+6.2054P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2078
_reflns_number_total             4090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2461.cif
_cod_data_source_block           I
_cod_original_cell_volume        4112(3)
_cod_original_sg_symbol_Hall     '-P 2ac 2ab '
_cod_database_code               2234900
_cod_database_fobs_code          2234900