Aryl bismuth phosphinates [BiAr<sub>2</sub>(O(O)PRR')]: structure-activity relationships for antibacterial activity and cytotoxicity.
Herdman, Megan E.; Werrett, Melissa V.; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9323–9335; doi:10.1039/d2dt00346e

data_7710329
_publ_section_title
;
 Aryl bismuth phosphinates [BiAr<sub>2</sub>(O(O)PRR')]:
 structure-activity relationships for antibacterial activity and
 cytotoxicity.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9323
_journal_page_last               9335
_journal_paper_doi               10.1039/d2dt00346e
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C26 H24 Bi O2 P'
_chemical_formula_sum            'C26 H24 Bi O2 P'
_chemical_formula_weight         608.40
_chemical_name_systematic
catena-((\m-diphenylphosphinate)-bis(4-tolyl)-bismuth)
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-26
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.470(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7325(2)
_cell_length_b                   9.3795(2)
_cell_length_c                   20.9611(5)
_cell_measurement_reflns_used    10826
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      30.6200
_cell_measurement_theta_min      3.4840
_cell_volume                     2291.97(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -19.00  68.02   0.38   60.96    --   -5.96  25.00 -86.00  229
  2  \w     33.00  70.24   0.38   60.96    --    5.26  38.00  90.00   98
  3  \w    -23.00  38.18   0.38   60.96    --    5.26 -99.00 120.00  161
  4  \w    -80.00   5.88   0.38   60.96    --   -5.96 -25.00 109.00  226
  5  \w    -79.00 -18.96   0.38   60.96    --   -5.96 -38.00   0.00  158
  6  \w    -10.00  20.02   0.38   60.96    --   -5.96 -99.00-120.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0563913000
_diffrn_orient_matrix_UB_12      0.0239776000
_diffrn_orient_matrix_UB_13      -0.0032716000
_diffrn_orient_matrix_UB_21      -0.0142721000
_diffrn_orient_matrix_UB_22      0.0052450000
_diffrn_orient_matrix_UB_23      -0.0337166000
_diffrn_orient_matrix_UB_31      -0.0178337000
_diffrn_orient_matrix_UB_32      0.0715187000
_diffrn_orient_matrix_UB_33      0.0035498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25295
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.495
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.782
_exptl_absorpt_correction_T_max  0.04353
_exptl_absorpt_correction_T_min  0.02416
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.015
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 3375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.021(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                8191
_reflns_number_total             9013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00346e2.cif
_cod_data_source_block           mh-bi-ptold
_cod_depositor_comments
'Adding full bibliography for 7710326--7710330.cif.'
_cod_database_code               7710329
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C26 H24 Bi1 O2 P1'
_chemical_oxdiff_usercomment     'Bi C H O P S'
_diffrn_oxdiff_digest_frames
;
01bd6dad86ddd33048c9716565082c56ed009516b42
;
_diffrn_oxdiff_digest_hkl
;
016fe2d81edd812b49ae60a62e93bf84ac83d9
;
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35),
 C36(H36), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C33(H33A,H33B,H33C), C40(H40A,H40B,H40C)
;
_shelx_res_checksum              35151
_shelx_hkl_checksum              91817
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.720
_oxdiff_exptl_absorpt_empirical_full_min 0.617