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_4115960
_publ_contact_author
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        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_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
;
 Cyano-Bridged Re~6~Q~8~ (Q = S, Se) Cluster-Cobalt(II) Framework
 Materials: Versatile Solid Chemical Sensors
;
_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     'Co6[Re6Se8(CN)6]3 60H2O'
_chemical_formula_sum            'C18 H120 Co6 N18 O60 Re18 Se24'
_chemical_formula_weight         7149.54
_chemical_name_systematic
;
 ?
;
_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_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                 91.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.5460(11)
_cell_length_b                   27.3516(9)
_cell_length_c                   18.2899(8)
_cell_measurement_temperature    293(2)
_cell_volume                     13277.0(9)
_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      293(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  0.1366
_diffrn_reflns_av_sigmaI/netI    0.1778
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27753
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    23.713
_exptl_absorpt_correction_T_max  42.9
_exptl_absorpt_correction_T_min  31.1
_exptl_absorpt_correction_type   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.577
_exptl_crystal_description       'orange rod'
_exptl_crystal_F_000             12648
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.066
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         9534
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_obs          0.0731
_refine_ls_shift/esd_max         -0.156
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1587
_refine_ls_wR_factor_obs         0.1237
_reflns_number_observed          4679
_reflns_number_total             9534
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994186h_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0564P)^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^)+(0.0564P)^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 
;
_cod_database_code               4115960