#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005284.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005284
loop_
_publ_author_name
'Petrova, R.'
'Angelova, O.'
'Macícek, J.'
_publ_section_title
;
 Molecular Adducts of Inorganic Salts. VI. The Dimorphism of
 Cd(ReO₄)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_computing_publication_material  'KAPPA (Macíček, unpublished) in SDP/PDP'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/[σ²(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
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd 0.0279(2) 0.0220(2) 0.0240(2) -0.0106(2) -0.0064(2) -0.0041(2)
Re1 0.02220(10) 0.02270(10) 0.02100(10) -0.00956(8) -0.00913(8) -0.00197(9)
Re2 0.02590(10) 0.02640(10) 0.02300(10) -0.00570(10) -0.00510(10) 0.00160(10)
S1 0.0234(7) 0.0212(7) 0.0241(8) -0.0081(5) -0.0079(5) -0.0044(6)
S2 0.0276(9) 0.0256(9) 0.0256(9) -0.0024(8) -0.0030(7) 0.0018(8)
O11 0.032(3) 0.028(3) 0.020(3) -0.009(2) -0.001(2) 0.003(2)
O12 0.031(2) 0.040(3) 0.059(3) -0.012(2) -0.018(2) -0.021(2)
O13 0.039(3) 0.043(3) 0.031(3) -0.017(2) -0.004(2) -0.003(3)
O14 0.049(3) 0.053(3) 0.050(3) -0.027(2) -0.030(2) 0.002(3)
O21 0.036(3) 0.037(3) 0.030(3) -0.012(2) -0.006(2) 0.008(3)
O22 0.053(4) 0.064(4) 0.028(3) -0.027(3) -0.008(2) -0.009(3)
O23 0.079(5) 0.045(4) 0.045(4) -0.029(3) -0.011(3) -0.007(3)
O24 0.034(4) 0.071(6) 0.079(6) 0.013(4) -0.010(4) 0.026(5)
N11 0.028(3) 0.033(4) 0.048(5) -0.013(3) -0.005(3) 0.010(4)
N12 0.031(4) 0.026(3) 0.054(5) -0.005(3) 0.003(4) -0.009(4)
N21 0.030(3) 0.028(3) 0.029(3) -0.008(3) -0.008(3) 0.005(3)
N22 0.025(3) 0.029(4) 0.036(4) 0.002(3) -0.005(3) -0.006(3)
C1 0.025(3) 0.030(3) 0.022(3) -0.014(2) -0.008(2) -0.004(2)
C2 0.019(3) 0.021(3) 0.027(3) -0.005(2) -0.006(2) -0.007(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Cd .59543(7) .28733(7) .42273(6) .0243(1) Uani ? ?
Re1 .50486(4) -.03097(4) .75187(3) .02072(7) Uani ? ?
Re2 .70067(4) .56670(4) .05582(4) .0280(1) Uani ? ?
S1 .6939(2) .4443(2) .5491(2) .0224(5) Uani ? ?
S2 .8435(3) .0119(3) .3967(2) .0312(7) Uani ? ?
O11 .4783(8) .1558(8) .6495(6) .031(2) Uani ? ?
O12 .5595(8) -0.1830(8) .6482(8) .040(2) Uani ? ?
O13 .3163(9) -.0216(9) .8921(8) .039(2) Uani ? ?
O14 .6706(9) -.0807(9) .8166(8) .044(2) Uani ? ?
O21 .6969(9) .4101(9) .1917(8) .038(2) Uani ? ?
O22 .781(1) .493(1) -0.1095(8) .047(2) Uani ? ?
O23 .830(1) .663(1) .0595(9) .056(3) Uani ? ?
O24 .498(1) .702(1) .081(1) .081(4) Uani ? ?
N11 .878(1) .612(1) .351(1) .041(3) Uani ? ?
N12 1.010(1) .341(1) .358(1) .043(3) Uani ? ?
N21 .992(1) .114(1) .1250(8) .032(2) Uani ? ?
N22 1.133(1) -0.143(1) .2036(9) .035(2) Uani ? ?
C1 .873(1) .469(1) .4064(8) .023(2) Uani ? ?
C2 1.001(1) -.003(1) .2264(9) .023(2) Uani ? ?
H111 .9771 .6229 .2725 .0506 Uiso calc N11
H112 .7847 .7057 .3887 .0506 Uiso calc N11
H121 1.1068 .3552 .2801 .0506 Uiso calc N12
H122 1.0111 .2354 .4004 .0506 Uiso calc N12
H211 1.0803 .1009 .0337 .0506 Uiso calc N21
H212 .8952 .2118 .1411 .0506 Uiso calc N21
H221 1.2232 -0.1592 .1131 .0506 Uiso calc N22
H222 1.1342 -0.2282 .2789 .0506 Uiso calc N22
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
Re -1.598 7.232
Cd -1.005 1.202
S 0.110 0.124
O 0.008 0.006
N 0.004 0.003
C 0.002 0.002
H 0.000 0.000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 -1 0
-3 1 0
1 3 -1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Cd S1 1 2_666 85.48(7) yes
S1 Cd S2 1 1 101.55(9) yes
S1 Cd O11 1 1 90.2(2) yes
S1 Cd O12 1 2_656 165.60(10) yes
S1 Cd O21 1 1 94.6(3) yes
S1 Cd S2 2_666 1 172.10(10) yes
S1 Cd O11 2_666 1 94.70(10) yes
S1 Cd O12 2_666 2_656 82.8(2) yes
S1 Cd O21 2_666 1 84.3(2) yes
S2 Cd O11 1 1 81.90(10) yes
S2 Cd O12 1 2_656 89.7(2) yes
S2 Cd O21 1 1 98.4(2) yes
O11 Cd O12 1 2_656 82.4(3) yes
O11 Cd O21 1 1 175.1(3) yes
O12 Cd O21 2_656 1 92.6(3) yes
O11 Re1 O12 1 1 111.0(3) yes
O11 Re1 O13 1 1 109.3(3) yes
O11 Re1 O14 1 1 110.4(4) yes
O12 Re1 O13 1 1 109.8(4) yes
O12 Re1 O14 1 1 106.4(4) yes
O13 Re1 O14 1 1 109.9(4) yes
O21 Re2 O22 1 1 110.3(4) yes
O21 Re2 O23 1 1 109.8(5) yes
O21 Re2 O24 1 1 109.5(4) yes
O22 Re2 O23 1 1 109.0(4) yes
O22 Re2 O24 1 1 109.6(5) yes
O23 Re2 O24 1 1 108.7(5) yes
S1 C1 N11 1 1 121.3(6) yes
S1 C1 N12 1 1 119.6(7) yes
N11 C1 N12 1 1 119.1(8) yes
S2 C2 N21 1 1 122.6(5) yes
S2 C2 N22 1 1 116.7(6) yes
N21 C2 N22 1 1 120.7(7) yes
H111 N11 H112 1 1 120.00 no
H121 N12 H122 1 1 120.00 no
H211 N21 H212 1 1 120.00 no
H221 N22 H222 1 1 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd S1 1 2.677(3) yes
Cd S1 2_666 2.719(2) yes
Cd S2 1 2.576(2) yes
Cd O11 1 2.374(6) yes
Cd O12 2_656 2.338(10) yes
Cd O21 1 2.339(7) yes
Re1 O11 1 1.745(6) yes
Re1 O12 1 1.726(8) yes
Re1 O13 1 1.714(7) yes
Re1 O14 1 1.705(9) yes
Re2 O21 1 1.731(7) yes
Re2 O22 1 1.722(8) yes
Re2 O23 1 1.712(12) yes
Re2 O24 1 1.690(9) yes
S1 C1 1 1.742(8) yes
S2 C2 1 1.743(7) yes
N11 C1 1 1.298(12) yes
N12 C1 1 1.321(10) yes
N21 C2 1 1.290(11) yes
N22 C2 1 1.337(10) yes
N11 H111 1 0.949 no
N11 H112 1 0.949 no
N12 H121 1 0.949 no
N12 H122 1 0.949 no
N21 H211 1 0.949 no
N21 H212 1 0.950 no
N22 H221 1 0.950 no
N22 H222 1 0.950 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Cd S1 C1 N11 118.2(8) no
Cd S1 C1 N12 -65.2(8) no
Cd S2 C2 N21 .0(10) no
Cd S2 C2 N22 -178.9(7) no
