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_7710330
_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, C2 H6 O S'
_chemical_formula_sum            'C28 H30 Bi O3 P S'
_chemical_formula_weight         686.53
_chemical_name_systematic
'catena-((\m-diphenylphosphinate)-bis(3-tolyl)-bismuth) dimethylsulfoxide solvate'
_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_creation_date             2021-10-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-21 deposited with the CCDC.	2022-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.6810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2607(2)
_cell_length_b                   10.1056(2)
_cell_length_c                   18.4960(4)
_cell_measurement_reflns_used    18769
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.0800
_cell_measurement_theta_min      3.4150
_cell_volume                     2652.42(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.889
_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    -63.00  21.00   0.50    4.00    --  -20.51  84.00 158.00  168
  2  \w    -41.00  21.00   0.50    4.00    --  -20.51 -84.00  38.00  124
  3  \w    -42.00  64.00   0.50    4.00    --   20.67 -84.00  38.00  212
  4  \w   -112.00 -63.00   0.50    4.00    --  -20.51-178.00-180.00   98
  5  \w   -112.00 -61.00   0.50    4.00    --  -20.51 178.00  30.00  102
  6  \w    -23.00  30.00   0.50    4.00    --  -20.51 -99.00 -30.00  106
  7  \w     42.00 103.00   0.50    4.00    --   20.67 178.00 -60.00  122
  8  \w    -57.00  49.00   0.50    4.00    --   20.67 -57.00 150.00  212
  9  \w     42.00 102.00   0.50    4.00    --   20.67 178.00   0.00  120
;
_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      -0.0277643000
_diffrn_orient_matrix_UB_12      -0.0092048000
_diffrn_orient_matrix_UB_13      -0.0336039000
_diffrn_orient_matrix_UB_21      0.0167793000
_diffrn_orient_matrix_UB_22      0.0609338000
_diffrn_orient_matrix_UB_23      -0.0127609000
_diffrn_orient_matrix_UB_31      0.0380341000
_diffrn_orient_matrix_UB_32      -0.0336069000
_diffrn_orient_matrix_UB_33      -0.0138780000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.063
_diffrn_reflns_theta_min         3.224
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0293P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0574
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6560
_reflns_number_total             7568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00346e2.cif
_cod_data_source_block           mh-bimtolp_auto
_cod_depositor_comments
'Adding full bibliography for 7710326--7710330.cif.'
_cod_database_code               7710330
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Bi C H P O S'
_shelx_estimated_absorpt_t_max   0.579
_shelx_estimated_absorpt_t_min   0.373
_diffrn_oxdiff_digest_frames
;
014590cc86b0cceed43d907e43159c0433012642a16
;
_diffrn_oxdiff_digest_hkl
;
019af0bbc45c44eb7d11a7f8719a1fadd3621c
;
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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:
 C9(H9), C13(H13), C2(H2), C6(H6), C10(H10), C11(H11), C20(H20), C16(H16),
 C22(H22), C3(H3), C24(H24), C23(H23), C19(H19), C26(H26), C4(H4), C17(H17),
 C18(H18), C25(H25)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_shelx_res_checksum              43871
_shelx_hkl_checksum              95047
_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 1.981
_oxdiff_exptl_absorpt_empirical_full_min 0.695