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_4517622
_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)'
_chemical_formula_sum            'C42 H76 Cl4 N2 Zn'
_chemical_formula_weight         816.21
_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                   14.6776(5)
_cell_length_b                   20.6265(7)
_cell_length_c                   62.330(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      50.20
_cell_measurement_theta_min      2.84
_cell_volume                     18870.3(11)
_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      297.58
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0907
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            50657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        48.452
_diffrn_reflns_theta_max         48.452
_diffrn_reflns_theta_min         2.836
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.003
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1153 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8405.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             7040
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0330P)^2^+19.3714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5337
_reflns_number_total             9038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00131_si_002.cif
_cod_data_source_block           colgate_cetylpyzn_acetone_298K
_cod_original_cell_volume        18870.4(11)
_cod_database_code               4517622
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.698
_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(H00A,H00B), C00G(H00C,H00D), C00H(H00E,H00F), C00J(H00P,H00Q), C00K(H00G,
 H00H), C00L(H00R,H00S), C00M(H00T,H00U), C00P(H00W,H00X), C00Q(H00,H),
 C00R(H00J,H00K), C00S(H00L,H00M), C00T(H3AA,HA), C00U(H00N,H00O), C00W(H5AA,
 HB), C00X(H6AA,HC), C00Y(H7AA,HD), C00Z(H00Y,HE), C010(H01Q,H01R), C011(H8AA,
 HF), C012(H9AA,HG), C013(H01A,H01B), C014(H01C,H01D), C015(H01E,H01F),
 C017(H0BA,HH), C01A(H1BA,HI), C01D(H2BA,HJ), C01E(H01T,H01U), C01G(H01V,H01W),
 C01H(H01I,H01J), C01I(H01X,H01Z), C01L(H6BA,HK), C01O(H4BA,HL), C01P(H01K,
 H01L), C01Q(H01M,H01N), C01S(H9BA,HM), C01T(H1AA,HN), C01U(H2AA,HO), C01W(H0CA,
 HP), C01X(H01O,H01P), C020(H02F,H02G), C021(H02Z,HQ), C022(H02,HR), C023(H02Q,
 H02R), C024(H2CA,HS), C025(H02S,H02T), C026(H02U,H02V), C027(H3CA,HT),
 C028(H02H,H02I), C029(H02J,H02K), C02B(H5CA,HU), C02C(H6CA,HV), C02D(H02W,
 H02X), C02E(H02A,H02B), C02F(H7CA,HW), C02G(H8CA,HX), C02J(H0DA,H5DA),
 C02K(H1DA,H6DA), C02L(H2DA,H7DA), C02M(H3DA,H8DA), C02O(H02L,H02M)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00N(H00Z), C00O(H00V), C00V(H4AA), C016(H016), C018(H018),
 C019(H019), C01B(H01G), C01C(H01S), C01F(H01H), C01J(H3BA), C01K(H01),
 C01M(H0AA), C01N(H7BA), C01R(H8BA), C01V(H5BA), C01Y(H01Y), C01Z(H1CA),
 C02A(H4CA), C02H(H9CA)
2.c Idealised Me refined as rotating group:
 C02I(H02Y,HY,HZ), C02N(H02C,H02D,H02E), C02P(H4DA,H9DA,H0EA), C02Q(H02N,H02O,
 H02P)
;
_shelx_res_checksum              50476
_shelx_hkl_checksum              53379
_olex2_submission_special_instructions 'No special instructions were received'