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_4318964
_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
;
(C184 H152 Cd N10 O6 P8 Re12 Se16), 4(F6 Sb), 21(C4 H10 O), 19 (C H2 Cl2)
;
_chemical_formula_sum
'C287 H400 Cd Cl38 F24 N10 O27 P8 Re12 Sb4 Se16'
_chemical_formula_weight         10570.19
_chemical_name_common            '2, Cd-Fused Square'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 102.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.949(2)
_cell_length_b                   19.4415(13)
_cell_length_c                   42.134(3)
_cell_measurement_reflns_used    5785
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      20.808
_cell_measurement_theta_min      2.203
_cell_volume                     29535(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass fiber'
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            94657
_diffrn_reflns_theta_full        20.85
_diffrn_reflns_theta_max         20.85
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_time  2040
_diffrn_standards_number         211
_exptl_absorpt_coefficient_mu    7.767
_exptl_absorpt_correction_T_max  0.5105
_exptl_absorpt_correction_T_min  0.2040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             20344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.492
_refine_diff_density_min         -2.224
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         15483
_refine_ls_number_restraints     1465
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                9409
_reflns_number_total             15483
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic025925p-2_s3.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:
'_symmetry_space_group_number' data item was removed -- it should
have been renamed to '_space_group_IT_number' as specified in the
replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst',
but the replacement data item was already present in the data block
and had the same value as the '_symmetry_space_group_number' data
item.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-I 2ya '
_cod_database_code               4318964