The Mixed Polychalcogenorhenate(IV) Anions [Re4Q4(S3)4(S4)2]4- (Q = Se, Te): Syntheses and Crystal Structures of [NMe4]5[Me2NH2]3[Re4Se4(S3)4(S4)2]2.2.25H2O and [NH4]4[Re4Te4(S3)4(S4)2].8H2O
Yuri V. Mironov; Michael A. Pell; Thomas E. Albrecht-Schmitt; James A. Ibers; Inorganic Chemistry 40 (2001) 5472–5474; doi:10.1021/ic010434a

data_4320353
_publ_section_title
;
 The Mixed Polychalcogenorhenate(IV) Anions [Re4Q4(S3)4(S4)2]4- (Q = Se,
 Te): Syntheses and Crystal Structures of
 [NMe4]5[Me2NH2]3[Re4Se4(S3)4(S4)2]2.2.25H2O and
 [NH4]4[Re4Te4(S3)4(S4)2].8H2O
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5472
_journal_page_last               5474
_journal_paper_doi               10.1021/ic010434a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'H32 N4 O8 Re4 S20 Te4'
_chemical_formula_weight         2112.7
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6463(7)
_cell_length_b                   16.2348(9)
_cell_length_c                   19.8038(11)
_cell_measurement_temperature    153(2)
_cell_volume                     4065.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23340
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    15.744
_exptl_absorpt_correction_T_max  0.32673
_exptl_absorpt_correction_T_min  0.17255
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sq.prizm.
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.112
_refine_diff_density_max         2.593
_refine_diff_density_min         -2.403
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+70.3159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2525
_reflns_number_total             2736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010434a_2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320353