bis(n-decylammonium) tetrachlorocobaltate(II)
Thierry Maris; Personal communication to COD  (2021) –; doi:

data_3500116
_publ_section_title
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 bis(n-decylammonium) tetrachlorocobaltate(II)
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2021
_chemical_formula_moiety         '2(C10 H24 N2), Cl4 Co'
_chemical_formula_sum            'C20 H48 Cl4 Co N2'
_chemical_formula_weight         517.36
_chemical_name_common
;
bis(n-decylammonium) tetrachloro-cobalt(ii)
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_chemical_name_systematic
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 bis(decan-1-aminium) tetrachloro-cobalt(ii)
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.559(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.383(2)
_cell_length_b                   10.310(3)
_cell_length_c                   37.729(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2858.4(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'DIP 2000'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  7.159
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5868
_diffrn_reflns_theta_full        74.887
_diffrn_reflns_theta_max         74.887
_diffrn_reflns_theta_min         2.353
_diffrn_standards_decay_%        9.05
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.192
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_process_details
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North, A. C. T., Phillips, D. C. & Mathews, F. S. 
(1968). Acta Cryst. A24, 351--359. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.41
_refine_ls_goodness_of_fit_ref   1.2163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1101
_refine_ls_number_restraints     18
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.40 1.27 1.20 1.25 -0.471 
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              47
_reflns_limit_l_min              0
_reflns_number_gt                1627
_reflns_number_total             5868
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            c10co.cif
_cod_data_source_block           c10cu
_cod_original_cell_volume        2858.2(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H48 Cl4 Co1 N2'
_cod_database_code               3500116