Iodido[tris(1-methylbenzimidazol-2-ylmethyl)amine]zinc(II) perchlorate dimethylformamide hemisolvate
Huilu Wu; Biao Qi; Weibing Lv; Peng Liu; Jigang Liu; Acta Crystallographica Section E 63 (2007) m1741–m1741; doi:10.1107/S1600536807024087

data_2213885
_publ_section_title
;
 Iodido[tris(1-methylbenzimidazol-2-ylmethyl)amine]zinc(II) perchlorate
 dimethylformamide hemisolvate
;
_journal_coeditor_code           LH2386
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1741
_journal_page_last               m1741
_journal_paper_doi               10.1107/S1600536807024087
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn I (C27 H27 N7 )] Cl O4, 0.5C3 H7 N O'
_chemical_formula_moiety         'C27 H27 I N7 Zn +, Cl O4 - 0.5C3 H7 N O'
_chemical_formula_sum            'C28.5 H30.5 Cl I N7.5 O4.5 Zn'
_chemical_formula_weight         777.82
_chemical_name_systematic
;
Iodido[tris(1-methylbenzimidazol-2-ylmethyl)amine]zinc(II) perchlorate
dimethylformamide hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                97.562(2)
_cell_angle_beta                 112.766(2)
_cell_angle_gamma                114.420(2)
_cell_formula_units_Z            2
_cell_length_a                   12.743(2)
_cell_length_b                   14.399(3)
_cell_length_c                   14.554(3)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.75
_cell_measurement_theta_min      2.169
_cell_volume                     2102.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10873
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.6078
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0685
_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^)+(0.1343P)^2^+1.7701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.2445
_reflns_number_gt                4303
_reflns_number_total             7231
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2386.cif
_cod_data_source_block           I
_cod_original_cell_volume        2102.7(7)
_cod_original_formula_sum        'C28.50 H30.50 Cl I N7.50 O4.50 Zn'
_cod_database_code               2213885
_cod_database_fobs_code          2213885