Dichlorobis[1,3-dimethylimidazole-2(3<i>H</i>)selone-<i>Se</i>]cobalt(II)
Williams, Daniel J.; Jones, Timothy A.; Rice, Edward D.; Davis, Kerri J.; Ritchie, John A.; Pennington, William T.; Schimek, George L.; Acta Crystallographica Section C 53 (1997) 837–838; doi:10.1107/S0108270196013947

data_2006269
_publ_contact_author
; William T. Pennington
  Department of Chemistry
  Clemson University
  Clemson, SC 29634-1905
  U.S.A.
;
_publ_section_title
;
 Dichlorobis[1,3-dimethylimidazole-2(3<i>H</i>)selone-<i>Se</i>]cobalt(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              837
_journal_page_last               838
_journal_paper_doi               10.1107/S0108270196013947
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C10.00 H15.8 Cl2 Co1 N3.990 Se2'
_chemical_formula_iupac          '[Co1 Cl2 (C5 H8 N2 Se1)2]'
_chemical_formula_moiety         'Co1 (Se1 C5 H8 N2)2 Cl2'
_chemical_formula_sum            'C10 H16 Cl2 Co N4 Se2'
_chemical_formula_weight         480.02
_chemical_melting_point          486.0(10)
_chemical_name_systematic
bis[1,3-dimethyl-2(3H)-imidazoleselone]dichlorocobalt(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'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Cromer, 1974)'
_audit_creation_method           'manual editing of form.cif'
_cell_angle_alpha                90
_cell_angle_beta                 107.580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.510(2)
_cell_length_b                   13.750(3)
_cell_length_c                   13.410(2)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      13.07
_cell_volume                     1671.6(6)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software (Siemens, 1976)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2463
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        13.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.692
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   'empirical via \y scans (Sheldrick, 1991)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment
'H atoms placed in calculated p[ositions;  U~H~ = 0.15(2)'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_obs          .0333
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0431
_refine_ls_wR_factor_obs         .0398
_reflns_number_observed          1340
_reflns_number_total             2188
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            bk1302.cif
_cod_data_source_block           FD0409
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '485-487' was changed to '486.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '485-487' was changed to '486.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0005F^2^]' 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)+0.0005F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1671.7(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C10 H16 Cl2 Co1 N4 Se2'
_cod_database_code               2006269