Thione Compounds of Copper and Silver: Tetrakis[1-methyl-2(1<i>H</i>)-pyridinethione-<i>S</i>]copper(I) Tetrafluoroborate and Tetrakis-[1-methyl-2(1<i>H</i>)-pyridinethione-<i>S</i>]silver(I) Tetrafluoroborate
Giusti, G.; Geier, G.; Currao, A.; Nesper, R.; Acta Crystallographica Section C 52 (1996) 1914–1917; doi:10.1107/S0108270196003666

data_2005294
_publ_section_title
;
 Thione Compounds of Copper and Silver:
 Tetrakis[1-methyl-2(1<i>H</i>)-pyridinethione-<i>S</i>]copper(I)
 Tetrafluoroborate and
 Tetrakis-[1-methyl-2(1<i>H</i>)-pyridinethione-<i>S</i>]silver(I)
 Tetrafluoroborate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1914
_journal_page_last               1917
_journal_paper_doi               10.1107/S0108270196003666
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu(C6 H7 N S)4 ] B F4'
_chemical_formula_moiety         '[Cu(C6 H7 N S)4 ] [B F4]'
_chemical_formula_sum            'C24 H28 B Cu F4 N4 S4'
_chemical_formula_weight         651.09
_chemical_name_systematic
;
Tetrakis(1,2-dihydro-1-methyl-azine-2-thione)copper(I)tetrafluoroborate
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90.56(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.183(6)
_cell_length_b                   7.833(2)
_cell_length_c                   27.80(1)
_cell_measurement_reflns_used    '5 still exposures on scanner'
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      4
_cell_volume                     2870.6(18)
_computing_cell_refinement       'CELL (Stoe & Cie, 1993)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1993)'
_computing_data_reduction        'CONVERT (Stoe & Cie, 1993)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976; Larson et al., 1986)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Scanner STOE IPDS'
_diffrn_measurement_method       'Oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17672
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         4.59
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         .546
_refine_diff_density_min         -.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.049
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1541
_refine_ls_wR_factor_obs         0.1326
_reflns_number_observed          4560
_reflns_number_total             5203
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1022.cif
_cod_data_source_block           I
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0771P)^2^+2.2783P] where P=(Fo^2^+2Fc^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^(Fo^2^)+(0.0771P)^2^+2.2783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2871(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005294