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_7704291
_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         'C26 H24 Bi O4 P'
_chemical_formula_sum            'C26 H24 Bi O4 P'
_chemical_formula_weight         640.40
_chemical_name_systematic
'diphenyl bismuth mono-bis-p-methoxyphenylphosphinate'
_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             2019-02-19
_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                 94.874(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0180(3)
_cell_length_b                   10.7673(3)
_cell_length_c                   17.6146(4)
_cell_measurement_reflns_used    7322
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      66.8680
_cell_measurement_theta_min      4.2740
_cell_volume                     2271.11(10)
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -34.00  63.00   1.00    4.00    --   41.46 -77.00  90.00   97
  2  \w     43.00 129.00   1.00   16.00    --   92.50 -92.00  21.13   86
  3  \w     96.00 122.00   1.00   16.00    --   92.50 -93.00  60.02   26
  4  \w    104.00 129.00   1.00   16.00    --   92.50 -88.00  94.22   25
  5  \w     70.00  95.00   1.00   16.00    --   92.50-126.00 150.00   25
  6  \w     68.00  93.00   1.00   16.00    --   92.50-126.00  30.00   25
  7  \w     83.00 109.00   1.00   16.00    --   92.50 -92.00 -48.26   26
  8  \w     63.00  89.00   1.00   16.00    --   92.50-126.00 -60.00   26
  9  \w     95.00 124.00   1.00   16.00    --   92.50 -77.00-150.00   29
 10  \w     96.00 151.00   1.00   16.00    --   92.50  30.00-180.00   55
 11  \w    114.00 140.00   1.00   16.00    --   92.50  77.00-120.00   26
 12  \w     78.00 104.00   1.00   16.00    --   92.50  45.00-120.00   26
 13  \w     64.00 165.00   1.00   16.00    --   92.50  61.00-120.00  101
 14  \w    117.00 148.00   1.00   16.00    --   92.50 126.00  60.00   31
 15  \w     27.00  97.00   1.00   16.00    --   92.50 -45.00  30.00   70
 16  \w     32.00 124.00   1.00   16.00    --   92.50 -72.00 159.47   92
 17  \w     28.00  65.00   1.00   16.00    --   92.50 -95.00  90.00   37
 18  \w     20.00  58.00   1.00   16.00    --   92.50-130.00  75.00   38
 19  \w     19.00  63.00   1.00   16.00    --   92.50 -93.00  60.02   44
 20  \w     18.00  45.00   1.00   16.00    --   92.50 -95.00  30.00   27
 21  \w      9.00  35.00   1.00   16.00    --   92.50 -88.00  94.22   26
 22  \w     25.00  94.00   1.00    4.00    --   41.46  38.00-150.00   69
 23  \w     19.00  62.00   1.00   16.00    --   92.50-126.00-180.00   43
;
_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      0.1118018000
_diffrn_orient_matrix_UB_12      -0.0514519000
_diffrn_orient_matrix_UB_13      -0.0232736000
_diffrn_orient_matrix_UB_21      0.0450864000
_diffrn_orient_matrix_UB_22      0.1335176000
_diffrn_orient_matrix_UB_23      -0.0048726000
_diffrn_orient_matrix_UB_31      0.0446966000
_diffrn_orient_matrix_UB_32      -0.0065310000
_diffrn_orient_matrix_UB_33      0.0844486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15407
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.040
_diffrn_reflns_theta_max         67.040
_diffrn_reflns_theta_min         4.289
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57599
_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 yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.960
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3663
_reflns_number_total             4027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01226b2.cif
_cod_data_source_block           biphmppa
_cod_depositor_comments
'Adding full bibliography for 7704289--7704292.cif.'
_cod_database_code               7704291
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         Bi(C6H5)(P2O6C14H20)
_shelx_estimated_absorpt_t_max   0.499
_shelx_estimated_absorpt_t_min   0.324
_reflns_odcompleteness_completeness 99.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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), C14(H14), C8(H8), C21(H21), C9(H9), C18(H18), C17(H17), C5(H5),
 C22(H22), C25(H25), C24(H24), C15(H15), C4(H4), C11(H11), C3(H3), C10(H10),
 C6(H6), C12(H12)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C)
;
_shelx_res_checksum              18906
_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 1.374
_oxdiff_exptl_absorpt_empirical_full_min 0.728