Fluorinated tetraolate: prospective ligand for the synthesis of polymetallic complexes.
Zhang, Haitao; Yang, Jen-Hsien; Dikarev, Evgeny V.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2484–2486; doi:10.1039/b925952j

data_7025226
_publ_section_title
;
 Fluorinated tetraolate: prospective ligand for the synthesis of
 polymetallic complexes.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2484
_journal_page_last               2486
_journal_paper_doi               10.1039/b925952j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
;
C30 H8 Bi4 F36 O16, 5(C4 H8 O)
;
_chemical_formula_sum            'C50 H48 Bi4 F36 O21'
_chemical_formula_weight         2504.80
_chemical_melting_point          ?
_chemical_name_common
;
di(hexafluoropentanetetraolate)-
tetra(hexafluoroacetylacetonate) -penta(tetrahydrofuran)-
tetrabismuth(iii)
;
_chemical_name_systematic
;
di(hexafluoropentanetetraolate)-tetra(hexafluoroacetylacetonate)
-penta(tetrahydrofuran)-tetrabismuth(III)
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.491(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.824(3)
_cell_length_b                   31.843(6)
_cell_length_c                   16.016(3)
_cell_measurement_reflns_used    6805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.38
_cell_volume                     7394(2)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31147
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    9.648
_exptl_absorpt_correction_T_max  0.4167
_exptl_absorpt_correction_T_min  0.2755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS 2003)
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.583
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8673
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+70.0063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                6573
_reflns_number_total             8673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925952j.txt
_cod_data_source_block           Bi4(CF3CO2CH2CO2CF3)2(CF3COCHCOCF3)4(THF)5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7025226