<i>trans</i>-Bis(acetonitrile-κ<i>N</i>)tetraaquacobalt(II) tetrachloridocobaltate(II)
Patroniak, Violetta; Kubicki, Maciej; Acta Crystallographica Section E 65 (2009) m173–m174; doi:10.1107/S1600536809000750

data_2220851
_publ_section_title
;
 <i>trans</i>-Bis(acetonitrile-\k<i>N</i>)tetraaquacobalt(II)
 tetrachloridocobaltate(II)
;
_journal_coeditor_code           KP2200
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m173
_journal_page_last               m174
_journal_paper_doi               10.1107/S1600536809000750
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C2 H3 N)2 (H2 O)4] [Co Cl4]'
_chemical_formula_moiety         'C4 H14 Co N2 O4 2+, Cl4 Co 2-'
_chemical_formula_sum            'C4 H14 Cl4 Co2 N2 O4'
_chemical_formula_weight         413.83
_chemical_name_systematic
;
<i>trans</i>-Bis(acetonitrile-\k<i>N</i>)tetraaquacobalt(II)
tetrachloridocobaltate(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.0569(4)
_cell_length_b                   12.3209(8)
_cell_length_c                   17.9698(12)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     1562.43(17)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6778
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.805
_exptl_absorpt_correction_T_max  0.57
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.410
_refine_diff_density_min         -0.575
_refine_ls_abs_structure_details 'Flack (1983), 1006 Friedel pairs'
_refine_ls_abs_structure_Flack   0.28(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1310P)^2^+0.4597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1635
_reflns_number_gt                2386
_reflns_number_total             2619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2200.cif
_cod_data_source_block           I
_cod_database_code               2220851
_cod_database_fobs_code          2220851