Molecular Adducts of Inorganic Salts. VI. The Dimorphism of Cd(ReO~4~)~2~.2tu (tu = Thiourea)
Petrova, R.; Angelova, O.; Macícek, J.; Acta Crystallographica Section C 52 (1996) 1935–1939; doi:10.1107/S010827019600412X

data_2005284
_publ_section_title
;
 Molecular Adducts of Inorganic Salts. VI. The Dimorphism of
 Cd(ReO~4~)~2~.2tu (tu = Thiourea)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1935
_journal_page_last               1939
_journal_paper_doi               10.1107/S010827019600412X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cd (Re O4)2, 2C H4 N2 S'
_chemical_formula_structural     'Cd 2(Re O4) 2(S C N2 H4)'
_chemical_formula_sum            'C2 H8 Cd N4 O8 Re2 S2'
_chemical_formula_weight         765.03
_chemical_name_systematic        'Bisthiourea-cadmium perrhenate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_cell_angle_alpha                76.46(2)
_cell_angle_beta                 67.08(1)
_cell_angle_gamma                66.39(3)
_cell_formula_units_Z            2
_cell_length_a                   8.931(2)
_cell_length_b                   9.066(3)
_cell_length_c                   10.125(1)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      20.10
_cell_volume                     688.9(3)
_computing_data_collection       'CAD-4 Users Manual (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), STRUPLO84 (Fischer, 1985)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, unpublished) in SDP/PDP'
_computing_structure_refinement  SDP/PDP
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'continuous scan profile'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4257
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         0.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.48
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.118
_refine_diff_density_min         -3.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.212
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.040F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.057
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          3210
_reflns_number_total             4018
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            na1219.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + (0.040F)^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) +
(0.040F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        689.0(2)
_cod_database_code               2005284