Cadmium isopropylxanthate
Tomlin, David W.; Cooper, Thomas M.; Zelmon, David E.; Gebeyehu, Zewdu; Hughes, John M.; Acta Crystallographica Section C 55 (1999) 717–719; doi:10.1107/S010827019801823X

data_2008440
_publ_section_title
;
 Cadmium isopropylxanthate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              717
_journal_page_last               719
_journal_paper_doi               10.1107/S010827019801823X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd (C4 H7 O S2)2]'
_chemical_formula_moiety         'C8 H14 Cd O2 S4'
_chemical_formula_sum            'C8 H14 Cd O2 S4'
_chemical_formula_weight         382.86
_chemical_name_common
;
cadmium isopropylxanthate
;
_chemical_name_systematic
;
cadmium(II) bis-(O-isopropyldithiocarbonate)
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.652(2)
_cell_length_b                   8.8934(6)
_cell_length_c                   7.5917(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      27
_cell_measurement_theta_min      19
_cell_volume                     1394.34(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'SDP for Windows (Frenz, 1998)'
_computing_molecular_graphics    'Xtal3.4 (Hall et al., 1995) ORTEP'
_computing_publication_material  'SDP for Windows'
_computing_structure_refinement  'SDP for Windows'
_computing_structure_solution
'SHELXS86 (Sheldrick, 1985) as implemented in SDP for Windows'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3485
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.14
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (SDP/PDP; Enraf-Nonius, 1985)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             760.0
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       4.5E-7(1)
_refine_ls_extinction_method     'secondary Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.27
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_obs          .025
_refine_ls_shift/esd_mean        0.008
_refine_ls_shift/su_max          0.050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = (4F~o~^2^)/[\s^2^(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .034
_reflns_number_observed          1903
_reflns_number_total             2012
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1413.cif
_cod_data_source_block           BK1413
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

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 'w = (4F~o~^2^)/[\s^2^(F~o~^2^)]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
(4F~o~^2^)/[\s^2^(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1394.3(2)
_cod_database_code               2008440
_cod_database_fobs_code          2008440