Synthesis and Characterization of New Phenylbis(salicylato)bismuth(III) Complexes
Stavila, Vitalie; Fettinger, James C.; Whitmire, Kenton H.; Organometallics 26 (2007) 3321–; doi:10.1021/om070115c

data_4073139
_publ_section_title
;
 Synthesis and Characterization of New Phenylbis(salicylato)bismuth(III)
 Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3321
_journal_paper_doi               10.1021/om070115c
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C37 H33 Bi N2 O7'
_chemical_formula_weight         826.63
_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                95.21(3)
_cell_angle_beta                 111.15(3)
_cell_angle_gamma                113.63(3)
_cell_formula_units_Z            2
_cell_length_a                   11.736(2)
_cell_length_b                   12.080(2)
_cell_length_c                   14.215(3)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      49.910
_cell_measurement_theta_min      4.258
_cell_volume                     1655.3(9)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.737
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.1311
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14678
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    5.378
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Scheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6079
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0035P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0763
_reflns_number_gt                3610
_reflns_number_total             6079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070115c-file004.cif
_cod_data_source_block           1corr
_cod_original_cell_volume        1655.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073139