Anhydrous <i>trans</i>-(Aniline)chlorobis(dimethylglyoximato)cobalt(III)
Solans, X.; Font-Bardia, M.; López, C.; Alvarez, S.; Acta Crystallographica Section C 52 (1996) 63–66; doi:10.1107/S0108270195009644

data_2004420
_publ_section_title
;
 Anhydrous
 <i>trans</i>-(Aniline)chlorobis(dimethylglyoximato)cobalt(III)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              63
_journal_page_last               66
_journal_paper_doi               10.1107/S0108270195009644
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H21 Cl Co N5 O4'
_chemical_formula_weight         417.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 117.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.929(4)
_cell_length_b                   10.855(3)
_cell_length_c                   18.334(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      8
_cell_volume                     3525.1(17)
_diffrn_measurement_device       'Philips PW1100 four-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2432
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0000(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   0.936
_refine_ls_hydrogen_treatment
; 38 H atoms computed using riding model and overall isotropic temperature
coefficient (OH H atoms not localised nor considered in calculations)
;
_refine_ls_number_parameters     447
_refine_ls_number_reflns         1906
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.8
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(I)+(0.1016P)^2^+110.91P where P = (|F~o~|^2^+2|F~c~|^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.095
_reflns_number_observed          1906
_reflns_number_total             2129
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1144.cif
_cod_data_source_block           na1144b
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/[\s^2^(I)+(0.1016P)^2^+110.91P where P = (|F~o~|^2^+2|F~c~|^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(I)+(0.1016P)^2^+110.91P where P = (|F~o~|^2^+2|F~c~|^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3525.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004420