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_7704480
_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         'C48 H38 Bi Cl2 N3 P2, 2(C H2 Cl2)'
_chemical_formula_sum            'C50 H42 Bi Cl6 N3 P2'
_chemical_formula_weight         1168.48
_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.cc251q98
_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                 102.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.475(3)
_cell_length_b                   15.809(2)
_cell_length_c                   17.557(3)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      24.28
_cell_measurement_theta_min      2.26
_cell_volume                     4736.2(13)
_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      125.03
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.727
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    4.168
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5673
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.7607.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.979
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0336P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0990
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7210
_reflns_number_total             11777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01413c2.cif
_cod_data_source_block           mk-2
_cod_depositor_comments
'Adding full bibliography for 7704479--7704480.cif.'
_cod_original_cell_volume        4736.0(12)
_cod_database_code               7704480
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.708
_shelx_estimated_absorpt_t_min   0.669
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C5(H5), C20(H20), C9(H9), C42(H42), C11(H11), C17(H17),
 C14(H14), C22(H22), C18(H18), C16(H16), C21(H21), C23(H23), C48(H48), C3(H3),
 C28(H28), C46(H46), C47(H47), C10(H10), C26(H26), C15(H15), C4(H4), C24(H24),
 C29(H29), C44(H44), C27(H27), C36(H36), C30(H30), C41(H41), C45(H45), C38(H38),
  C32(H32), C33(H33), C35(H35), C34(H34), C39(H39), C40(H40)
;
_shelx_res_checksum              8779
_olex2_submission_special_instructions 'No special instructions were received'