Tetraethylammonium Tris(pyridine-2-thiolato-<i>S</i>,<i>N</i>)cobalt(II), (Et~4~N)[Co(2-S-C~5~H~4~N)~3~]
Yu, P.; Zhuang, B.; Huang, L.; Pan, B.; Acta Crystallographica Section C 52 (1996) 630–632; doi:10.1107/S0108270195010596

data_2004564
_publ_section_title
;
 Tetraethylammonium
 Tris(pyridine-2-thiolato-<i>S</i>,<i>N</i>)cobalt(II),
 (Et~4~N)[Co(2-S-C~5~H~4~N)~3~]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              630
_journal_page_last               632
_journal_paper_doi               10.1107/S0108270195010596
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C8 H20 N1)[Co (C5 H4 N1 S1)3]'
_chemical_formula_sum            'C23 H32 Co N4 S3'
_chemical_formula_weight         519.66
_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           'Cromer & Waber (1974) and IntTabIV'
_cell_angle_alpha                90
_cell_angle_beta                 104.77(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.223(6)
_cell_length_b                   9.321(3)
_cell_length_c                   18.792(6)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    260
_cell_measurement_theta_max      10
_cell_measurement_theta_min      5
_cell_volume                     2578.4(16)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5036
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.91
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.35(7)
_refine_diff_density_min         -0.10(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.43
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4840
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^) + (0.020F~o~)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3290
_reflns_number_total             4840
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1185.cif
_cod_data_source_block           as1185a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~^2^) +
(0.020F~o~)^2^ + 1.0]' 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^(F~o~^2^) + (0.020F~o~)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2578.4
_cod_database_code               2004564