Crystal structure of dichlorido-bis(1-hexyl-1H-benzotriazole-k1 N)zinc(II), C24H34N6Cl2Zn
Liu, Xiao-jing; Liu, E.; Jin, Ze-shen; Li, Zhuang-yu; Jian, Fang-fang; Liang, Tong-ling; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 379–381; doi:10.1515/ncrs-2020-0535

data_8104837
_publ_section_title
;
 Crystal structure of dichlorido-bis(1-hexyl-1H-benzotriazole-k1
 N)zinc(II), C24H34N6Cl2Zn
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              379
_journal_page_last               381
_journal_paper_doi               10.1515/ncrs-2020-0535
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C24 H34 Cl2 N6 Zn'
_chemical_formula_sum            'C24 H34 Cl2 N6 Zn'
_chemical_formula_weight         542.879
_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'
_symmetry_Int_Tables_number      14
_cell_angle_alpha                90
_cell_angle_beta                 101.228(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.513(3)
_cell_length_b                   9.546(3)
_cell_length_c                   30.956(10)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.777
_cell_measurement_theta_min      2.683
_cell_volume                     2757.3(15)
_computing_cell_refinement       'SAINT v7.23A (Bruker, 2003)'
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9613
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9613
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            17642
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9613
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.18
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9156
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             1138.805
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.4685
_refine_diff_density_min         -0.4067
_refine_diff_density_rms         0.0839
_refine_ls_d_res_high            0.7451
_refine_ls_d_res_low             9.3309
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0388
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    79
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6715
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.0281
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.0445
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.8274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              39
_reflns_limit_l_min              0
_reflns_number_gt                4725
_reflns_number_total             6715
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            suppl_j_ncrs-2020-0535_suppl.cif
_cod_data_source_block           QJ08130
_cod_database_code               8104837
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H3aa,H3ab} of C3, {H4a,H4b} of C4, {H26a,H26b} of C26,
  {H6a,H6b} of C6, {H8a,H8b} of C8, {H9a,H9b} of C9, {H11a,H11b} of C11, {H12a,
  H12b} of C12, {H1aa,H1ab} of C1a, {H8aa,H8ab} of C8a, {H9aa,H9ab} of C9a,
  {H25a,H25b} of C25, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H3bc,H3bd} of C3
2. Restrained distances
 C12-C11 = C11-C10 = C9-C10 = C9-C8 = C8-C7
 1.54 with sigma of 0.01
 C6-C26 = C26-C4 = C4-C3 = C3-C25 = C25-C1
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C2a \\sim C1a: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8a \\sim C7a: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C8 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C10 \\sim C9 \\sim C8 \\sim C7: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C10 \\sim C9a \\sim C8a \\sim C7a: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C2a) \\sim Ueq, Uanis(C1a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C8a) \\sim Ueq, Uanis(C7a) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C9a) \\sim Ueq, Uanis(C8a) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(H3bc)=Sof(H3bd)=Sof(C2a)=Sof(H2aa)=Sof(H2ab)=Sof(H2ac)=Sof(C1a)=Sof(H1aa)=
 Sof(H1ab)=1-FVAR(1)
 Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(C25)=Sof(H25a)=Sof(H25b)=Sof(H3aa)=
 Sof(H3ab)=FVAR(1)
 Sof(C8a)=Sof(H8aa)=Sof(H8ab)=Sof(C7a)=Sof(H7aa)=Sof(H7ab)=Sof(H7ac)=1-FVAR(2)
 Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=FVAR(2)
 Sof(H10c)=Sof(H10d)=Sof(C9a)=Sof(H9aa)=Sof(H9ab)=1-FVAR(3)
 Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H10a)=Sof(H10b)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C25(H25a,H25b), C3(H3aa,H3ab), C4(H4a,H4b), C26(H26a,H26b), C6(H6a,H6b),
 C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C10(H10c,H10d), C11(H11a,H11b),
 C12(H12a,H12b), C1a(H1aa,H1ab), C8a(H8aa,H8ab), C9a(H9aa,H9ab)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23)
6.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), C2a(H2aa,H2ab,H2ac), C7a(H7aa,H7ab,H7ac)
;
_olex2_submission_special_instructions 'No special instructions were received'