Molecular Adducts of Inorganic Salts. VII. Cd(ReO~4~)~2~.4tu (tu = Thiourea)
Petrova, R.; Angelova, O.; Bakardjieva, S.; Macícek, J.; Acta Crystallographica Section C 52 (1996) 2432–2434; doi:10.1107/S0108270196007093

data_2005537
_publ_contact_author
;
     Dr Olyana Angelova
     Bulgarian Academy of Sciences
     Central Laboratory of Mineralogy and Crystallography
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 Molecular Adducts of Inorganic Salts. VII. Cd(ReO~4~)~2~.4tu (tu =
 Thiourea)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2432
_journal_page_last               2434
_journal_paper_doi               10.1107/S0108270196007093
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cd (Re O4)2 , 4C H4 N2 S'
_chemical_formula_structural     'Cd (S C (N H2)2)4 (Re O4)2'
_chemical_formula_sum            'C4 H16 Cd N8 O8 Re2 S4'
_chemical_formula_weight         917.27
_chemical_name_systematic        'Tetrakis(Thiourea)cadmium perrhenate'
_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           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 107.16(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.016(2)
_cell_length_b                   13.603(2)
_cell_length_c                   11.551(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      20.04
_cell_volume                     1053.3(4)
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992; Unpublished)'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5472
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        '1.2   '
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.05
_exptl_absorpt_correction_T_max  0.232
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type
'empirical based on a \y scan and spherical (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.892
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.172
_refine_diff_density_min         -2.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.946
_refine_ls_goodness_of_fit_obs   0.898
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.031
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         0.710
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.026*F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2351
_reflns_number_total             2726
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            na1239.cif
_cod_data_source_block           LRSA0231
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 '1/[\s^2^(F)+(0.026*F)^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)+(0.026*F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1053.3(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005537