Bis{μ-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}bis(iodidocadmium)
Wang, Xia; Niu, Jun-long; Acta Crystallographica Section E 67 (2011) m882–; doi:10.1107/S1600536811021179

data_2230965
_publ_section_title
;
 Bis{\m-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-benzotriazole}bis(iodidocadmium)
;
_journal_coeditor_code           ZQ2107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m882
_journal_paper_doi               10.1107/S1600536811021179
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 I4 (C12 H13 N5)2]'
_chemical_formula_moiety         'C24 H26 Cd2 I4 N10'
_chemical_formula_sum            'C24 H26 Cd2 I4 N10'
_chemical_formula_weight         1186.95
_chemical_name_systematic
;
Bis{\m-1-[(2-ethyl-1<i>H</i>-imidazol-1-yl)methyl]-1<i>H</i>-
benzotriazole}bis(iodidocadmium)
;
_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, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_cell_angle_alpha                78.849(5)
_cell_angle_beta                 86.020(5)
_cell_angle_gamma                77.538(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8323(4)
_cell_length_b                   10.0657(6)
_cell_length_c                   11.2335(7)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.3067
_cell_measurement_theta_min      3.0307
_cell_volume                     848.08(9)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(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  'Agilent 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  0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13998
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.3067
_diffrn_reflns_theta_min         3.0307
_exptl_absorpt_coefficient_mu    4.925
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
[numerical absorption correction based on Gaussian integration over
a multifaceted crystal model (CrysAlis PRO; Agilent, 2010)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2489
_exptl_crystal_size_mid          0.2119
_exptl_crystal_size_min          0.1482
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0260P)^2^+0.3471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                2961
_reflns_number_total             3462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2107.cif
_cod_data_source_block           I
_cod_database_code               2230965
_cod_database_fobs_code          2230965