Novel Concentration-Driven Structural Interconversion in Shape-Specific Solids Supported by the Octahedral [Re6(μ3-Se)8]2+ Cluster Core
Hugh D. Selby; Peter Orto; Michael D. Carducci; Zhiping Zheng; Inorganic Chemistry 41 (2002) 6175–6177; doi:10.1021/ic025925p

data_4318965
_publ_contact_author_address
;
     University of Arizona
     Department of Chemistry
     1306 E. University
     Tucson, AZ 85721-0041
     USA
;
_publ_contact_author_email       zhiping@u.arizona.edu
_publ_contact_author_fax         520-621-8407
_publ_contact_author_name        'Dr. Zhiping Zheng'
_publ_contact_author_phone       520-626-3387
_publ_section_title
;
 Novel Concentration-Driven Structural Interconversion in Shape-Specific
 Solids Supported by the Octahedral [Re6(\m3-Se)8]2+ Cluster Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6175
_journal_page_last               6177
_journal_paper_doi               10.1021/ic025925p
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
;
C92 H76 Cd N7 O9 P4 Re6 Se8, (N O3), (C H2 Cl2), 2(C2 H10 O)
;
_chemical_formula_sum            'C101 H98 Cd Cl2 N8 O14 P4 Re6 Se8'
_chemical_formula_weight         3703.93
_chemical_name_common            '3, Cd zigzag Chain'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.1660(10)
_cell_angle_beta                 117.9960(10)
_cell_angle_gamma                91.0700(10)
_cell_formula_units_Z            2
_cell_length_a                   18.4029(10)
_cell_length_b                   18.5309(9)
_cell_length_c                   19.1906(10)
_cell_measurement_reflns_used    4677
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.7805
_cell_measurement_theta_min      2.239
_cell_volume                     5671.9(5)
_computing_cell_refinement       'Bruker SMART and SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30363
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        .04
_diffrn_standards_interval_count 1217
_diffrn_standards_number         212
_exptl_absorpt_coefficient_mu    9.291
_exptl_absorpt_correction_T_max  0.6537
_exptl_absorpt_correction_T_min  0.2580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         21093
_refine_ls_number_restraints     619
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                11056
_reflns_number_total             21093
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic025925p-2_s4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318965