<i>catena</i>-Poly[[chloridocadmium(II)]bis{μ-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}[chloridocadmium(II)]di-μ-chlorido]
Wang, Xia; Shi, Xian-Ju; Yang, Huai-Xia; Feng, Hu; Liu, Pan; Acta Crystallographica Section E 67 (2011) m846–; doi:10.1107/S1600536811019908

data_2230901
_publ_section_title
;
 <i>catena</i>-Poly[[chloridocadmium(II)]bis{\m-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}[chloridocadmium(II)]di-\m-chlorido]
;
_journal_coeditor_code           WM2490
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m846
_journal_paper_doi               10.1107/S1600536811019908
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd Cl2 (C12 H13 N5)]'
_chemical_formula_moiety         'C12 H13 Cd Cl2 N5'
_chemical_formula_sum            'C12 H13 Cd Cl2 N5'
_chemical_formula_weight         410.57
_chemical_name_systematic
;
<i>catena</i>-Poly[[chloridocadmium(II)]bis{\m-1-[(2-ethyl-1<i>H</i>-
imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}[chloridocadmium(II)]di-
\m-chlorido]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_angle_alpha                74.431(9)
_cell_angle_beta                 81.609(7)
_cell_angle_gamma                87.720(8)
_cell_formula_units_Z            2
_cell_length_a                   7.6055(6)
_cell_length_b                   9.7027(11)
_cell_length_c                   10.3144(10)
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3145
_cell_measurement_theta_min      3.1627
_cell_volume                     725.36(13)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_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  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6082
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.3145
_diffrn_reflns_theta_min         3.1627
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0217P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                2534
_reflns_number_total             2963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2490.cif
_cod_data_source_block           I
_cod_original_cell_volume        725.36(12)
_cod_database_code               2230901
_cod_database_fobs_code          2230901