Synthesis, Characterization, and Investigation of the Antimicrobial Activity of Cetylpyridinium Tetrachlorozincate
Dubovoy, Viktor; Nawrocki, Shiri; Verma, Gaurav; Wojtas, Lukasz; Desai, Primit; Al-Tameemi, Hassan; Brinzari, Tatiana V.; Stranick, Michael; Chen, Dailin; Xu, Shaopeng; Ma, Shengqian; Boyd, Jeffrey M.; Asefa, Tewodros; Pan, Long; ACS Omega  (2020) –; doi:10.1021/acsomega.0c00131

data_4517623
_publ_section_title
;
 Synthesis, Characterization, and Investigation of the Antimicrobial
 Activity of Cetylpyridinium Tetrachlorozincate
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c00131
_journal_year                    2020
_chemical_formula_moiety         'Cl4 Zn, 2(C21 H38 N), 0.13(O)'
_chemical_formula_sum            'C42 H76 Cl4 N2 O0.13 Zn'
_chemical_formula_weight         818.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-28
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.0801(3)
_cell_length_b                   20.5166(4)
_cell_length_c                   62.5674(12)
_cell_measurement_reflns_used    9379
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.02
_cell_measurement_theta_min      2.83
_cell_volume                     18074.2(6)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            89945
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.132
_diffrn_reflns_theta_min         2.825
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8771.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             7057
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         16573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+19.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12148
_reflns_number_total             16573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00131_si_001.cif
_cod_data_source_block           colgate_cetylpyzn_acetone_100K
_cod_database_code               4517623
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.688
_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:
 C00F(H00Q,H00R), C00G(H00A,H00B), C00J(H00C,H00D), C00L(H00E,H00F), C00Q(H00V,
 H00W), C00S(H00Y,H), C00T(H00G,H00H), C00U(H4AA,HA), C00V(H00I,H00J),
 C00W(H00K,H00L), C00X(H5AA,HB), C00Y(H6AA,HC), C00Z(H00M,H00N), C010(H7AA,HD),
 C011(H01A,H01B), C013(H01R,H01S), C014(H01C,H01D), C015(H8AA,HE), C016(H01T,
 H01U), C017(H01E,H01F), C018(H01W,H01X), C019(H01G,H01H), C01A(H9AA,HF),
 C01D(H0BA,HG), C01E(H1BA,HH), C01F(H01Z,HI), C01G(H01,HJ), C01I(H0AA,HK),
 C01J(H1AA,HL), C01L(H01J,H01K), C01M(H8BA,HM), C01N(H4BA,HN), C01O(H01L,H01M),
 C01Q(H2AA,HO), C01R(H9BA,HP), C01S(H6BA,HQ), C01T(H01N,H01O), C01U(H01P,H01Q),
 C01W(H3AA,HR), C01X(H7BA,HS), C01Y(H0CA,HT), C01Z(H1CA,HU), C020(H02D,H02E),
 C021(H02X,H02Y), C022(H02Z,HV), C023(H02F,H02G), C024(H02,HW), C025(H2CA,HX),
 C026(H3CA,HY), C027(H02M,H02N), C028(H02O,H02P), C029(H02Q,H02R), C02A(H4CA,
 HZ), C02C(H02H,H02I), C02E(H7CA,H6DA), C02G(H9CA,H7DA), C02H(H0DA,H8DA),
 C02I(H1DA,H9DA), C02J(H02S,H02T), C02M(H4DA,H0EA)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00Z), C00I(H00S), C00K(H00T), C00M(H00), C00N(H00U), C00O(H00O),
 C00P(H00P), C00R(H00X), C012(H012), C01B(H01I), C01C(H01Y), C01H(H2BA),
 C01K(H3BA), C01P(H5BA), C01V(H01V), C02B(H5CA), C02D(H6CA), C02F(H8CA),
 C02K(H2DA), C02L(H3DA)
2.c Idealised Me refined as rotating group:
 C02N(H02J,H02K,H02L), C02O(H02A,H02B,H02C), C02P(H02U,H02V,H02W), C02Q(H5DA,
 H1EA,H2EA)
;
_shelx_res_checksum              7594
_shelx_hkl_checksum              10185
_olex2_submission_special_instructions 'No special instructions were received'