Rational Syntheses, Structure, and Properties of the First Bismuth(II) Carboxylate
Evgeny V. Dikarev; Bo Li; Inorganic Chemistry 43 (2004) 3461–3466; doi:10.1021/ic049937h

data_4311084
_publ_section_title
;
 Rational Syntheses, Structure, and Properties of the First Bismuth(II)
 Carboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3461
_journal_page_last               3466
_journal_paper_doi               10.1021/ic049937h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'Bi2 (O2 C C F3)4'
_chemical_formula_sum            'C8 Bi2 F12 O8'
_chemical_formula_weight         870.04
_chemical_melting_point          ?
_chemical_name_common
;
 bismuth(II) trifluoroacetate
;
_chemical_name_systematic
; 
 tetrakis(mu2-trifluoroacetateo-O,O')-di(bismuth(II,II))
;
_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                 98.4100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   8.1792(6)
_cell_length_b                   14.8836(12)
_cell_length_c                   21.7639(17)
_cell_measurement_reflns_used    7551
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.34
_cell_volume                     2621.0(4)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22337
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.66
_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    20.276
_exptl_absorpt_correction_T_max  0.2938
_exptl_absorpt_correction_T_min  0.1065
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0336P)^2^+0.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                5507
_reflns_number_total             6141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049937hsi20040114_042626_3.cif
_cod_data_source_block           (1)_at_90K
_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 1569 2011-02-09 13:29:24Z adriana 
;
_cod_database_code               4311084