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_7704292
_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         'C14 H16 Bi O2 P'
_chemical_formula_sum            'C14 H16 Bi O2 P'
_chemical_formula_weight         456.22
_chemical_name_systematic        'diphenyl bismuth mono-dimethylphosphinate'
_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                   9.0005(2)
_cell_length_b                   16.2512(3)
_cell_length_c                   10.0290(2)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    123.00(13)
_cell_measurement_theta_max      66.8380
_cell_measurement_theta_min      5.1710
_cell_volume                     1466.93(5)
_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      123.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 1.001
_diffrn_measured_fraction_theta_max 1.000
_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    -29.00  65.00   1.00    1.00    --   41.46 -38.00 -30.00   94
  2  \w     13.00  39.00   1.00    3.00    --   92.50 -87.00 -34.66   26
  3  \w     38.00  64.00   1.00    3.00    --   92.50 -61.00 -30.00   26
  4  \w     75.00 104.00   1.00    3.00    --   92.50 -92.00  13.44   29
  5  \w     79.00 106.00   1.00    3.00    --   92.50 -92.00  45.03   27
  6  \w     80.00 107.00   1.00    3.00    --   92.50 -61.00 -30.00   27
  7  \w     73.00  99.00   1.00    3.00    --   92.50 -87.00 -34.66   26
  8  \w     70.00 115.00   1.00    3.00    --   92.50 -93.00 -92.19   45
  9  \w     96.00 130.00   1.00    3.00    --   92.50 -93.00-131.57   34
 10  \w     66.00 110.00   1.00    3.00    --   92.50 -61.00-150.00   44
 11  \w     56.00  82.00   1.00    3.00    --   92.50 -93.00-131.57   26
 12  \w     50.00  75.00   1.00    3.00    --   92.50 -77.00 -90.00   25
 13  \w     41.00  83.00   1.00    3.00    --   92.50 -95.00-150.00   42
 14  \w     40.00 117.00   1.00    3.00    --   92.50 -45.00-180.00   77
 15  \w     64.00 160.00   1.00    3.00    --   92.50  30.00-150.00   96
 16  \w    135.00 166.00   1.00    3.00    --   92.50  77.00-180.00   31
 17  \w    104.00 134.00   1.00    3.00    --   92.50  61.00 -90.00   30
 18  \w    102.00 128.00   1.00    3.00    --   92.50  77.00 -30.00   26
 19  \w     96.00 135.00   1.00    3.00    --   92.50  30.00 -90.00   39
 20  \w     65.00  91.00   1.00    3.00    --   92.50  77.00-180.00   26
 21  \w     24.00  97.00   1.00    1.00    --   41.46  38.00 -90.00   73
 22  \w     63.00  93.00   1.00    3.00    --   92.50  77.00 -30.00   30
 23  \w     83.00 161.00   1.00    3.00    --   92.50  77.00  90.00   78
 24  \w    117.00 144.00   1.00    3.00    --   92.50 126.00 150.00   27
 25  \w     94.00 138.00   1.00    3.00    --   92.50 -15.00  90.00   44
 26  \w     94.00 128.00   1.00    3.00    --   92.50 -92.00 135.19   34
 27  \w     61.00  93.00   1.00    3.00    --   92.50 -61.00  90.00   32
 28  \w     57.00  98.00   1.00    3.00    --   92.50 -45.00  60.00   41
 29  \w     19.00 111.00   1.00    1.00    --   41.46  38.00 150.00   92
 30  \w     20.00  65.00   1.00    3.00    --   92.50 -15.00  90.00   45
 31  \w     10.00 125.00   1.00    3.00    --   92.50 -89.00  90.57  115
 32  \w     20.00  84.00   1.00    3.00    --   92.50-126.00  60.00   64
 33  \w     12.00  37.00   1.00    3.00    --   92.50 -92.00  13.44   25
 34  \w     12.00  37.00   1.00    3.00    --   92.50 -95.00   0.00   25
 35  \w     16.00  41.00   1.00    3.00    --   92.50 -95.00-180.00   25
 36  \w    -98.00 -58.00   1.00    1.00    --  -41.46 126.00-120.00   40
;
_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      -0.1554018000
_diffrn_orient_matrix_UB_12      -0.0122885000
_diffrn_orient_matrix_UB_13      -0.0391138000
_diffrn_orient_matrix_UB_21      0.0256729000
_diffrn_orient_matrix_UB_22      -0.1503666000
_diffrn_orient_matrix_UB_23      -0.0133060000
_diffrn_orient_matrix_UB_31      -0.0670385000
_diffrn_orient_matrix_UB_32      -0.0288921000
_diffrn_orient_matrix_UB_33      0.0853103000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.836
_diffrn_reflns_theta_max         66.836
_diffrn_reflns_theta_min         5.182
_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    24.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19116
_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    2.066
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details
;
 Flack x determined using 1005 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0286P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2470
_reflns_number_total             2595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01226b2.cif
_cod_data_source_block           bp2dm
_cod_depositor_comments
'Adding full bibliography for 7704289--7704292.cif.'
_cod_database_code               7704292
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'Bi1 P1 O2 C14 H16'
_shelx_estimated_absorpt_t_max   0.130
_shelx_estimated_absorpt_t_min   0.089
_reflns_odcompleteness_completeness 99.35
_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:
 C10(H10), C12(H12), C14(H14), C11(H11), C13(H13), C4(H4), C8(H8), C7(H7),
 C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C1'(H1'A,H1'B,H1'C), C2'(H2'A,H2'B,H2'C)
;
_shelx_res_checksum              80411
_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 3.820
_oxdiff_exptl_absorpt_empirical_full_min 0.707