Bis[(2-chloroethyl)diisopropylammonium] tetrachlorocobaltate(II)
Mahmoudkhani, Amir H.; Langer, Vratislav; Acta Crystallographica Section C 55 (1999) 1631–1634; doi:10.1107/S0108270199007362

data_2009051
_publ_section_title
;
 Bis[(2-chloroethyl)diisopropylammonium] tetrachlorocobaltate(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1631
_journal_page_last               1634
_journal_paper_doi               10.1107/S0108270199007362
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '(C8 H19 Cl N)2 [Co1 Cl4]'
_chemical_formula_moiety         '2(C8 H19 Cl N), CoCl4'
_chemical_formula_sum            'C16 H38 Cl6 Co N2'
_chemical_formula_weight         530.11
_chemical_name_systematic
;
(2-Chloroethyl)diisopropylammonium Tetrachlorocobaltate(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.02570(10)
_cell_length_b                   25.8793(3)
_cell_length_c                   12.11960(10)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      1
_cell_volume                     2508.44(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART 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  0.051
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29643
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.770
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6231
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.070
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = [\s^2^(Fo^2^)+(0.0413P)^2^+3.3222P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                4601
_reflns_number_total             6231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1065.cif
_cod_data_source_block           CEDPACo
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009051