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_1565439
_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_moiety         'C19 H20.40 Bi Cl Fe N O0.30'
_chemical_formula_sum            'C19 H20.4 Bi Cl Fe N O0.3'
_chemical_formula_weight         567.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                100.511(4)
_cell_angle_beta                 91.254(4)
_cell_angle_gamma                92.187(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2980(13)
_cell_length_b                   10.1552(15)
_cell_length_c                   11.4067(15)
_cell_measurement_reflns_used    9812
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.46
_cell_volume                     944.0(2)
_computing_cell_refinement       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_collection       'APEX2 v2014.1-1(Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2014)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'CIFTAB V 2013/2 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/1 (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 0.914
_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  0.0638
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            105647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         2.457
_diffrn_source                   'micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    10.218
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       flakes
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.029
_refine_diff_density_max         2.201
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0296P)^2^+2.3044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4385
_reflns_number_total             5289
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            410SHP17.cif
_cod_data_source_block           410SHP17
_cod_original_formula_sum        'C19 H20.40 Bi Cl Fe N O0.30'
_cod_database_code               1565439
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.756