Cyano-Bridged Re~6~Q~8~ (Q = S, Se) Cluster-Cobalt(II) Framework Materials: Versatile Solid Chemical Sensors
Laurance G. Beauvais; Matthew P. Shores; Jeffrey R. Long; Journal of the American Chemical Society 122 (2000) 2763–2772; doi:10.1021/ja994186h

data_4115959
_publ_contact_author
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        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
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_publ_contact_author_email       jlong@cchem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
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 Cyano-Bridged Re~6~Q~8~ (Q = S, Se) Cluster-Cobalt(II) Framework
 Materials: Versatile Solid Chemical Sensors
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2763
_journal_page_last               2772
_journal_paper_doi               10.1021/ja994186h
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_structural     'Co2[Re6S8(CN)6] 12H2O'
_chemical_formula_sum            'C6 H32 Co2 N6 O16 Re6 S8'
_chemical_formula_weight         1935.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7438(3)
_cell_length_b                   16.3262(6)
_cell_length_c                   12.3331(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1946.82(11)
_computing_data_collection
;
  SMART (Siemens, 1995), SAINT (Siemens, 1995)
;
_computing_data_reduction
;
  SAINT (Siemens, 1995), XPREP (Siemens, 1995)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8922
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    19.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.215
_refine_ls_extinction_coef       0.00012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.993
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.178
_refine_ls_restrained_S_obs      1.280
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_obs          0.0267
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0544
_refine_ls_wR_factor_obs         0.0514
_reflns_number_observed          2654
_reflns_number_total             3338
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994186h_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0221P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115959