Molecular Adducts of Inorganic Salts. VII. Cadmium Tetraoxorhenium Hexakis(thiourea) Hydrate
Rosica Petrova; Olyana Angelova; Josef Macíček; Acta Crystallographica Section C 53 (1997) 565–568; doi:10.1107/S0108270196015107

data_2006151
_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. Cadmium Tetraoxorhenium
 Hexakis(thiourea) Hydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              565
_journal_page_last               568
_journal_paper_doi               10.1107/S0108270196015107
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cd(C H4 N2 S)6], (Re O4)2 ,H2 O'
_chemical_formula_moiety         '[Cd(C H4 N2 S)6],2(ReO4),H2 O'
_chemical_formula_structural     'Cd (S C (N H2)2)6 (Re O4)2 (H2 O)'
_chemical_formula_sum            'C6 H26 Cd N12 O9 Re2 S6'
_chemical_formula_weight         1087.53
_chemical_name_systematic
'Hexakis(Thiourea)cadmium perrhenate monohydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'as coded in SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 112.42(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.543(2)
_cell_length_b                   14.0250(10)
_cell_length_c                   14.676(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      20.27
_cell_volume                     2957.4(12)
_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)'
_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       \w/2\q
_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       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7381
_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_%        1.5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.45
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.264
_refine_ls_goodness_of_fit_obs   1.286
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    26_Riding_atoms
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_obs          .032
_refine_ls_shift/esd_max         0.826[B~12~(Re)]
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.010F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.035
_refine_ls_wR_factor_obs         .035
_reflns_number_observed          1798
_reflns_number_total             2452
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            sk1053.cif
_cod_data_source_block           LRSA0231
_cod_depositor_comments
;
 Added _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-09

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) + (0.010F)^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) +
(0.010F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2957(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006151