Chiral Ferrocenyl-Bismuthines containing N/O donor pendant arm: Syntheses and molecular structures
Villamizar C., Claudia P.; Anzaldo, Bertin; Sharma, Pankaj; Gutiérrez Pérez, Rene; del Río-Portilla, Federico; Toscano, Alfredo R.; Inorganica Chimica Acta 502 (2020) 119353–; doi:10.1016/j.ica.2019.119353

data_1565434
_publ_section_title
;
 Chiral Ferrocenyl-Bismuthines containing N/O donor pendant arm: Syntheses
 and molecular structures
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119353
_journal_paper_doi               10.1016/j.ica.2019.119353
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C30 H27 Bi Fe3'
_chemical_formula_weight         764.04
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.145(1)
_cell_length_b                   19.145(1)
_cell_length_c                   12.039(1)
_cell_measurement_reflns_used    1811
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      3.60
_cell_volume                     3821.5(4)
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2013)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3411
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         2.128
_exptl_absorpt_coefficient_mu    8.578
_exptl_absorpt_correction_T_max  0.4460
_exptl_absorpt_correction_T_min  0.1876
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_meas      .
_exptl_crystal_description       Hexagonal-Prism
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.028(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1517
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0626
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_full    0.949
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                1331
_reflns_number_total             1517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            157SHP13Fc3Bi.cif
_cod_data_source_block           157shp13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Analytical' was
changed to 'analytical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        3821.5
_cod_database_code               1565434
_shelxl_version_number           2013-2
_shelx_res_checksum              41149
_shelx_hkl_checksum              46186