Syntheses, structures and properties of two new isostructural zinc(II) complexes based on 1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole
Liu, Chun-Li; Wei, Xu; Huang, Qiu-Ying; Meng, Xiang-Ru; Acta Crystallographica Section C 72 (2016) 917–922; doi:10.1107/S2053229616016430

data_2020648
_publ_section_title
;
 Syntheses, structures and properties of two new isostructural zinc(II)
 complexes based on 1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              917
_journal_page_last               922
_journal_paper_doi               10.1107/S2053229616016430
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Zn Br2 (C10 H9 N5)2]'
_chemical_formula_moiety         'C20 H18 Br2 N10 Zn'
_chemical_formula_sum            'C20 H18 Br2 N10 Zn'
_chemical_formula_weight         623.63
_chemical_name_systematic
Bis{1-[(benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole-\k<i>N</i>^3^}dibromidozinc(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.498(2)
_cell_length_b                   11.715(2)
_cell_length_c                   17.071(3)
_cell_measurement_reflns_used    5172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8286
_cell_measurement_theta_min      2.1354
_cell_volume                     2299.4(7)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14163
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.386
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.801
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+1.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                1977
_reflns_number_total             2271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3637sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2299.4(8)
_cod_database_code               2020648
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.610
_shelx_hkl_checksum              78948
_shelx_res_checksum              92439
_cod_database_fobs_code 2020648