Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imdazol)-κN}-dithiocyano-κN-zinc(II) C24H22N12S2Zn
Yang, Hai-Yan; Zhao, Yao-Min; He, Fang; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 839–841; doi:10.1515/ncrs-2018-0047

data_8106318
_publ_section_title
;
 Crystal structure of
 bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imdazol)-\kN}-dithiocyano-\kN-zinc(II)
 C24H22N12S2Zn
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              839
_journal_page_last               841
_journal_paper_doi               10.1515/ncrs-2018-0047
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 N12 S2 Zn'
_chemical_formula_sum            'C24 H22 N12 S2 Zn'
_chemical_formula_weight         608.03
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.088(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.6123(9)
_cell_length_b                   9.6238(4)
_cell_length_c                   21.1748(8)
_cell_measurement_reflns_used    2876
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.1900
_cell_measurement_theta_min      3.4200
_cell_volume                     5521.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44) [10]
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44) [10]
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44) [10]
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)[11]'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)[11]'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008) [12]'
_computing_structure_solution    'ShelXS (Sheldrick, 2008) [12]'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0125136000
_diffrn_orient_matrix_UB_12      0.0599551000
_diffrn_orient_matrix_UB_13      0.0080080000
_diffrn_orient_matrix_UB_21      -0.0113354000
_diffrn_orient_matrix_UB_22      0.0081676000
_diffrn_orient_matrix_UB_23      -0.0328029000
_diffrn_orient_matrix_UB_31      -0.0199958000
_diffrn_orient_matrix_UB_32      -0.0420973000
_diffrn_orient_matrix_UB_33      0.0050061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11687
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+3.4633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                3654
_reflns_number_total             5632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0047_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        5521.8(4)
_cod_database_code               8106318
_chemical_oxdiff_formula         C1H1O1N1Zn1
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C5(H5A,H5B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
;