Fluorinated bismuth alkoxides: from monomers to polymers and oxo-clusters
Andrews, Philip C.; Junk, Peter C.; Nuzhnaya, Iryna; Spiccia, Leone; Dalton Transactions  (2008) 2557–2568; doi:10.1039/b715623e

data_7003336
_publ_section_title
;
 Fluorinated bismuth alkoxides: from monomers to polymers and
 oxo-clusters
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2557
_journal_page_last               2568
_journal_paper_doi               10.1039/b715623e
_journal_year                    2008
_chemical_formula_moiety         'C24 H8 Bi4 F48 O10, 2(C7 H8)'
_chemical_formula_sum            'C38 H24 Bi4 F48 O10'
_chemical_formula_weight         2388.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.155(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7084(12)
_cell_length_b                   12.0381(11)
_cell_length_c                   19.6916(18)
_cell_measurement_temperature    123(2)
_cell_volume                     3012.5(5)
_computing_cell_refinement       'Apex II v1.0 (Bruker ASX 2004)'
_computing_data_collection       'Apex II v1.0 (Bruker ASX 2004)'
_computing_data_reduction        'Apex II v1.0 (Bruker ASX 2004)'
_computing_molecular_graphics    'X-seed (Barbour 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.4706
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19964
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.847
_exptl_absorpt_correction_T_max  0.306
_exptl_absorpt_correction_T_min  0.110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                2967
_reflns_number_total             6513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715623e.txt
_cod_data_source_block           mono1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003336