Tripelennamine Tetrachlorocobaltate(II)
Parvez, Masood; Acta Crystallographica Section C 54 (1998) 1748–1750; doi:10.1107/S0108270198009457

data_2007937
_publ_section_title
;
 Tripelennamine Tetrachlorocobaltate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1748
_journal_page_last               1750
_journal_paper_doi               10.1107/S0108270198009457
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C16 H23 Cl4 Co N3'
_chemical_formula_iupac          '(C16 H23 N3)[Co Cl4]'
_chemical_formula_moiety         'C16 H23 N3 2+, Co Cl4 2-'
_chemical_formula_structural     'C16 H23 N3 2+, Co Cl4 2-'
_chemical_formula_sum            'C16 H23 Cl4 Co N3'
_chemical_formula_weight         458.12
_chemical_name_common            'Tripelennamine tetrachlorocobaltate(II)'
_chemical_name_systematic
;
N-Benzyl-N',N'-dimethyl-N-(2-pyridinio)-1,2-ethanediammonium
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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.670(3)
_cell_length_b                   9.780(2)
_cell_length_c                   17.777(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    170.0(10)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2028.9(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      170.0(10)
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.1434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4932
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   '\y scan (3 reflections)'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    'H atoms idealized geometrically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.177
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.2191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.161
_reflns_number_gt                2049
_reflns_number_total             4708
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1505.cif
_cod_data_source_block           Tripelennamine_dication
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007937