(Tetraoxidoselenato-κ<i>O</i>)tris(thiourea-κ<i>S</i>)zinc(II)
Krupková, Radmila; Fábry, Jan; Císařová, Ivana; Vaněk, Přemysl; Acta Crystallographica Section E 64 (2008) m342–m343; doi:10.1107/S1600536808000743

data_2217424
_publ_section_title
;
 (Tetraoxidoselenato-\k<i>O</i>)tris(thiourea-\k<i>S</i>)zinc(II)
;
_journal_coeditor_code           BQ2062
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m342
_journal_page_last               m343
_journal_paper_doi               10.1107/S1600536808000743
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (Se O4) (C H4 N2 S)3]'
_chemical_formula_moiety         'C3 H12 N6 S3, Se1 O4, Zn1'
_chemical_formula_sum            'C3 H12 N6 O4 S3 Se Zn'
_chemical_formula_weight         436.7
_chemical_name_systematic
;
(Tetraoxidoselenato-\kO)tris(thiourea-\kS)zinc(II)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2045(2)
_cell_length_b                   7.88240(10)
_cell_length_c                   15.7960(2)
_cell_measurement_reflns_used    14388
_cell_measurement_temperature    292
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1395.08(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
'(JANA2000; Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_refinement
'(JANA2000; Pet\<r\'i\<cek <i>et al.</i>,  2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      292
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23449
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.833
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(Coppens & Hamilton, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.07845
_exptl_crystal_description       prism
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack (1983), 1492 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.020(6)
_refine_ls_extinction_coef       1.65(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    48
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.0045
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0004I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                3004
_reflns_number_total             3150
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bq2062.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C3 H12 N6 O4 S3 Se1 Zn1'
_cod_database_code               2217424
_cod_database_fobs_code          2217424