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_7003331
_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_sum            'C12 H7 Bi F12 O2'
_chemical_formula_weight         620.16
_chemical_name_common            X-Seed
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 103.868(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.8185(2)
_cell_length_b                   19.3178(3)
_cell_length_c                   13.3728(3)
_cell_measurement_temperature    123(2)
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_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Nonius
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega 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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    11.105
_exptl_absorpt_correction_T_max  0.4031
_exptl_absorpt_correction_T_min  0.2867
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'part of the DENZO-SMN package'
_exptl_crystal_density_diffrn    2.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.15
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_refine_diff_density_min         -4.847
_refine_diff_density_rms         0.377
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7764
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_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715623e.txt
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_cod_original_cell_volume        3214.91(10)
_cod_original_sg_symbol_H-M      P21/n
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