Cetylpyridinium Trichlorostannate: Synthesis, Antimicrobial Properties, and Controlled-Release Properties via Electrical Resistance Tomography
Teoman, Baran; Muneeswaran, Zilma Pereira; Verma, Gaurav; Chen, Dailin; Brinzari, Tatiana V.; Almeda-Ahmadi, Allison; Norambuena, Javiera; Xu, Shaopeng; Ma, Shengqian; Boyd, Jeffrey M.; Armenante, Piero M.; Potanin, Andrei; Pan, Long; Asefa, Tewodros; Dubovoy, Viktor; ACS Omega 6 (2021) 35433–35441; doi:10.1021/acsomega.1c04034

data_4519256
_publ_section_title
;
 Cetylpyridinium Trichlorostannate: Synthesis, Antimicrobial Properties,
 and Controlled-Release Properties via Electrical Resistance Tomography
;
_journal_issue                   51
_journal_name_full               'ACS Omega'
_journal_page_first              35433
_journal_page_last               35441
_journal_paper_doi               10.1021/acsomega.1c04034
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'Cl3 Sn, C21 H38 N'
_chemical_formula_sum            'C21 H38 Cl3 N Sn'
_chemical_formula_weight         529.56
_chemical_name_systematic        CPC-Sn
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.6855(8)
_cell_length_b                   9.6290(3)
_cell_length_c                   9.1455(3)
_cell_measurement_reflns_used    9545
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      149.356
_cell_measurement_theta_min      6.394
_cell_volume                     2434.79(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36751
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.678
_diffrn_reflns_theta_min         3.197
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.402
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.5244.
The \l/2 correction factor is Not present.
;
_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    1.445
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0119P)^2^+5.2799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4611
_reflns_number_total             4967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c04034_si_001.cif
_cod_data_source_block           colgate_cpc_sn
_cod_depositor_comments
;

2025-09-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         264.78
_cod_original_formula_moiety         '0.5(Cl3 Sn), 0.5(C21 H38 N)'
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C10.50 H19 Cl1.50 N0.50 Sn0.50'
_cod_database_code               4519256
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C19(H19A,H19B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C5(H5), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_shelx_res_checksum              56564
_shelx_hkl_checksum              76071
_olex2_submission_special_instructions 'No special instructions were received'