Hydrogen-Bonded Extended Arrays of the [Re~6~(μ~3~-Se)~8~]^2+^ Core-Containing Clusters
Hugh D. Selby; Bryan K. Roland; Michael D. Carducci; Zhiping Zheng; Inorganic Chemistry 42 (2003) 1656–1662; doi:10.1021/ic0261326

data_4313312
_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       520-626-6495
_publ_section_title
;
 Hydrogen-Bonded Extended Arrays of the [Re~6~(\m~3~-Se)~8~]^2+^
 Core-Containing Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1656
_journal_page_last               1662
_journal_paper_doi               10.1021/ic0261326
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety
;

(C36 H72 N4 O2 P4 Re6 Se8), 2(F6 Sb), 0.5(C H2 Cl2), 2(C4 H10 O)

;
_chemical_formula_sum            'C44.5 H93 Cl F12 N4 O4 P4 Re6 Sb2 Se8'
_chemical_formula_weight         3127.94
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                75.958(2)
_cell_angle_beta                 69.934(2)
_cell_angle_gamma                60.681(2)
_cell_formula_units_Z            2
_cell_length_a                   15.515(2)
_cell_length_b                   15.736(2)
_cell_length_c                   19.451(3)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.25
_cell_volume                     3873.0(9)
_computing_cell_refinement       'Bruker SMART and SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART1000 CCD Area Detector'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_time  1080
_diffrn_standards_number         145
_exptl_absorpt_coefficient_mu    13.964
_exptl_absorpt_correction_T_max  0.4013
_exptl_absorpt_correction_T_min  0.1666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03 (Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2858
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.989
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     692
_refine_ls_restrained_S_all      0.852
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                6663
_reflns_number_total             13372
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic0261326si20021206_010210.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 

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_cell_volume        3873.3(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_formula_sum        'C44.50 H93 Cl F12 N4 O4 P4 Re6 Sb2 Se8'
_cod_database_code               4313312