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_1565435
_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_absolute_configuration ad
_chemical_formula_moiety         'C20 H23 Bi Cl Fe N'
_chemical_formula_sum            'C20 H23 Bi Cl Fe N'
_chemical_formula_weight         577.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8561(4)
_cell_length_b                   11.0690(4)
_cell_length_c                   19.8591(9)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.52
_cell_volume                     1946.75(14)
_computing_cell_refinement       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.1-0(Bruker, 2018)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'SHELXLe (H&#x00FC;bschle et al, 2011)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2012 (Bruker, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 Venture \k geometry diffractometer 208039-1'
_diffrn_measurement_method       '\f and \w-scans'
_diffrn_radiation_monochromator  'Helios multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28664
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    9.910
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_description       platy-prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.817
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details
;
 Flack x determined using 1250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.259(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5452
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0657
_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^)+(0.1097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3802
_reflns_number_total             5452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            269SHP18.cif
_cod_data_source_block           269SHP18
_cod_database_code               1565435
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.717
_shelx_res_checksum              93044
_shelx_hkl_checksum              50495