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_1565437
_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            'C31 H27 Bi Fe N0 O2'
_chemical_formula_weight         696.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.2630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0691(7)
_cell_length_b                   8.5999(2)
_cell_length_c                   13.9287(4)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.54
_cell_volume                     2638.86(13)
_computing_cell_refinement       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_collection       'APEX3 v2016.1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.37A  (Bruker, 2014)'
_computing_molecular_graphics
'Ortep-3 Ver 2.02 L.J. Farrugia (1997) J. Appl. Cryst. 30, 565'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Bruker, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 52.0833
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker D8 Venture \k-geometry diffractometer 208039-01'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.369
_diffrn_reflns_theta_min         2.542
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    7.235
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0110P)^2^+3.9697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3676
_reflns_number_total             4840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            366SHP18.cif
_cod_data_source_block           366SHP18
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565437
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.857
_exptl_absorpt_special_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_shelx_res_checksum              86131
_shelx_hkl_checksum              35501