Impact of structural changes in heteroleptic bismuth phosphinates on their antibacterial activity in Bi-nanocellulose composites.
Herdman, Megan E.; Werrett, Melissa V.; Duffin, Rebekah N.; Stephens, Liam J.; Brammananth, Rajini; Coppel, Ross L.; Batchelor, Warren; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7341–7354; doi:10.1039/d0dt01226b

data_7704289
_publ_section_title
;
 Impact of structural changes in heteroleptic bismuth phosphinates on
 their antibacterial activity in Bi-nanocellulose composites.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7341
_journal_page_last               7354
_journal_paper_doi               10.1039/d0dt01226b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H20 Bi O2 P'
_chemical_formula_sum            'C24 H20 Bi O2 P'
_chemical_formula_weight         580.35
_chemical_name_systematic        'Diphenyl bismuth mono-diphenylphosphinate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9875(5)
_cell_length_b                   11.0201(4)
_cell_length_c                   19.3941(7)
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    123.01(12)
_cell_measurement_theta_max      66.9270
_cell_measurement_theta_min      5.9880
_cell_volume                     2134.58(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_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      123.01(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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     17.00  44.00   1.00    2.00    --   41.27  38.00  30.00   27
  2  \w     81.00 116.00   1.00    2.00    --   41.27  38.00  30.00   35
  3  \w     58.00 104.00   1.00    4.00    --   92.50 -30.00 -30.00   46
  4  \w     59.00  84.00   1.00    4.00    --   92.50 -95.00 -30.00   25
  5  \w     61.00  95.00   1.00    4.00    --   92.50-126.00   0.00   34
  6  \w     53.00  96.00   1.00    4.00    --   92.50-126.00 -60.00   43
  7  \w     32.00  88.00   1.00    2.00    --   41.27-126.00-120.00   56
  8  \w     34.00  81.00   1.00    4.00    --   92.50 -95.00-120.00   47
  9  \w     11.00  37.00   1.00    4.00    --   92.50 -95.00 -30.00   26
 10  \w     35.00  66.00   1.00    4.00    --   92.50-126.00  30.00   31
 11  \w     79.00 116.00   1.00    4.00    --   92.50 -45.00 120.00   37
 12  \w     65.00 169.00   1.00    4.00    --   92.50  30.00 150.00  104
 13  \w     29.00  55.00   1.00    4.00    --   92.50 -45.00 120.00   26
 14  \w     -1.00  24.00   1.00    2.00    --   41.27-126.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0656245000
_diffrn_orient_matrix_UB_12      0.0440380000
_diffrn_orient_matrix_UB_13      -0.0674194000
_diffrn_orient_matrix_UB_21      -0.1390910000
_diffrn_orient_matrix_UB_22      -0.0314964000
_diffrn_orient_matrix_UB_23      0.0292456000
_diffrn_orient_matrix_UB_31      -0.0116289000
_diffrn_orient_matrix_UB_32      0.1288884000
_diffrn_orient_matrix_UB_33      0.0301691000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7878
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        66.951
_diffrn_reflns_theta_max         66.951
_diffrn_reflns_theta_min         4.560
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    17.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.012
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details
;
 Flack x determined using 1342 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.043(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0470P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.865
_reflns_number_gt                3495
_reflns_number_total             3565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01226b2.cif
_cod_data_source_block           biphdppa
_cod_depositor_comments
'Adding full bibliography for 7704289--7704292.cif.'
_cod_database_code               7704289
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Bi1 C20 H20 P1 O2'
_shelx_estimated_absorpt_t_max   0.234
_shelx_estimated_absorpt_t_min   0.149
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C21(H21), C17(H17), C20(H20), C12(H12), C8(H8), C2(H2),
 C18(H18), C15(H15), C24(H24), C5(H5), C11(H11), C22(H22), C23(H23), C4(H4),
 C9(H9), C16(H16), C10(H10), C6(H6)
;
_shelx_res_checksum              42543
_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 2.482
_oxdiff_exptl_absorpt_empirical_full_min 0.676