Squeezing Bi: PNP and P<sub>2</sub>N<sub>3</sub> pincer complexes of bismuth.
Kindervater, Marcus B.; Hynes, Toren; Marczenko, Katherine M.; Chitnis, Saurabh S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16072–16076; doi:10.1039/d0dt01413c

data_7704479
_publ_section_title
;
 Squeezing Bi: PNP and P<sub>2</sub>N<sub>3</sub> pincer complexes of
 bismuth.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16072
_journal_page_last               16076
_journal_paper_doi               10.1039/d0dt01413c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C28 H40 Bi F6 N O6 P2 S2'
_chemical_formula_sum            'C28 H40 Bi F6 N O6 P2 S2'
_chemical_formula_weight         935.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc251q76
_audit_creation_date             2020-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-17 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.912(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6015(10)
_cell_length_b                   14.2461(11)
_cell_length_c                   17.5327(14)
_cell_measurement_reflns_used    12057
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      122.39
_cell_measurement_theta_min      5.20
_cell_volume                     3507.3(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            5419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        61.386
_diffrn_reflns_theta_max         61.386
_diffrn_reflns_theta_min         3.501
_exptl_absorpt_coefficient_mu    12.491
_exptl_absorpt_correction_T_max  0.751957
_exptl_absorpt_correction_T_min  0.43015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 173187 reflections, Rint = 0.0658
 (101380 with I > 3sig(I), Rint = 0.0578)
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.0995
_exptl_crystal_size_min          0.0403
_refine_diff_density_max         1.389
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+7.0353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5351
_reflns_number_total             5419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01413c2.cif
_cod_data_source_block           092419_mk133_0m
_cod_depositor_comments
'Adding full bibliography for 7704479--7704480.cif.'
_cod_database_code               7704479
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.633
_shelx_estimated_absorpt_t_min   0.343
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C18(H18), C15(H15), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C4(H4), C9(H9), C5(H5), C8(H8)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C23(H23A,
 H23B,H23C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              89709
_olex2_submission_special_instructions 'No special instructions were received'