Synthetic and structural comparisons of bismuth(III) carboxylates synthesised under solvent-free and reflux conditions.
Andrews, Philip C.; Deacon, Glen B.; Junk, Peter C.; Kumar, Ish; Silberstein, Morry; Dalton transactions (Cambridge, England : 2003)  (2006) 4852–4858; doi:10.1039/b605002f

data_7007427
_publ_section_title
;
 Synthetic and structural comparisons of bismuth(III) carboxylates
 synthesised under solvent-free and reflux conditions.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4852
_journal_page_last               4858
_journal_paper_doi               10.1039/b605002f
_journal_year                    2006
_chemical_formula_sum            'C24 H21 Bi O9'
_chemical_formula_weight         662.39
_chemical_name_common            X-Seed
_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                67.04(3)
_cell_angle_beta                 77.11(3)
_cell_angle_gamma                75.53(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1356(16)
_cell_length_b                   11.995(2)
_cell_length_c                   13.007(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1120.4(5)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18333
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         3.75
_exptl_absorpt_coefficient_mu    7.923
_exptl_absorpt_correction_T_max  0.5046
_exptl_absorpt_correction_T_min  0.3002
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   DENZO-SMN
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5395
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.9188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                4970
_reflns_number_total             5395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605002f.txt
_cod_data_source_block           C:\Djunkie\xtals\Andrews\ish\bisch2c\bish2c.CIF
_cod_original_cell_volume        1120.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007427