Crystal structure of dichlorido(2-(1-methyl-1H-benzo[d]imidazol-2-yl)aniline-κ2 N,N′)zinc(II)
Zhou, Ting-Ting; Zhang, Dong-Mei; Li, Jia-Wen; Zhang, Fan; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 477–478; doi:10.1515/ncrs-2015-0146

data_8106913
_publ_section_title
;
 Crystal structure of
 dichlorido(2-(1-methyl-1H-benzo[d]imidazol-2-yl)aniline-\k2
 N,N&#x2032;)zinc(II)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_paper_doi               10.1515/ncrs-2015-0146
_journal_volume                  231
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C14 H13 Cl2 N3 Zn'
_chemical_formula_sum            'C14 H13 Cl2 N3 Zn'
_chemical_formula_weight         359.54
_chemical_name_systematic
;
dichlorido(2-(1-methyl-1<i>H</i>benzo[d]imidazol-2-yl)aniline-\k^2^<i>N</i>,
<i>N</i>')zinc(II), C~14~H~13~Cl~2~N~3~Zn 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1222(5)
_cell_length_b                   18.6435(10)
_cell_length_c                   7.6190(4)
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      29.6204
_cell_measurement_theta_min      2.9647
_cell_volume                     1437.81(13)
_computing_cell_refinement       'CrysAlis^Pro^ [5]'
_computing_data_collection       'CrysAlis^Pro^ [5]'
_computing_data_reduction        'CrysAlis^Pro^ [5]'
_computing_molecular_graphics    'Diamond 3.2i [7]'
_computing_publication_material  'OLEX2 1.1   [8]'
_computing_structure_refinement  'SHELXL-2013 [6]'
_computing_structure_solution    'SHELXS-2013 [6]'
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    9.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210    0.0000  150.0000 76

  2 omega   -5.00   56.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210 -121.0000 -159.0000 61

  3 omega  -25.00    2.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4210    0.0000  150.0000 27
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0522209000
_diffrn_orient_matrix_UB_12      -0.0180250000
_diffrn_orient_matrix_UB_13      -0.0435627000
_diffrn_orient_matrix_UB_21      -0.0320051000
_diffrn_orient_matrix_UB_22      -0.0056305000
_diffrn_orient_matrix_UB_23      0.0816668000
_diffrn_orient_matrix_UB_31      -0.0340582000
_diffrn_orient_matrix_UB_32      0.0330267000
_diffrn_orient_matrix_UB_33      -0.0099267000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4579
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.97
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                2162
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0146_suppl.cif
_cod_data_source_block           exp_3287
_cod_original_cell_volume        1437.81(12)
_cod_database_code               8106913
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32