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_7704290
_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         'C18 H16 Bi O2 P'
_chemical_formula_sum            'C18 H16 Bi O2 P'
_chemical_formula_weight         504.26
_chemical_name_systematic        'diphenyl bismuth mono-phenylphosphinate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 112.186(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5068(11)
_cell_length_b                   8.9144(6)
_cell_length_c                   21.9738(18)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.46
_cell_volume                     3356.8(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14755
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.575
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.604
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1137 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.5709.
The \l/2 correction factor is 0.00150.
;
_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    1.996
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0221P)^2^+5.5630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3155
_reflns_number_total             3858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01226b2.cif
_cod_data_source_block           test2
_cod_depositor_comments
'Adding full bibliography for 7704289--7704292.cif.'
_cod_database_code               7704290
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.484
_shelx_estimated_absorpt_t_min   0.266
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C17(H17), C18(H18), C14(H14), C4(H4), C5(H5), C3(H3), C9(H9), C2(H2),
 C6(H6), C15(H15), C10(H10), C16(H16), C12(H12), C11(H11)
;
_shelx_res_checksum              52961
_olex2_submission_special_instructions 'No special instructions were received'