Salicylato[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II) perchlorate dimethylformamide sesquisolvate
Huilu Wu; Ruirui Yun; Jian Ding; Jingkun Yuan; Acta Crystallographica Section E 64 (2008) m128–m128; doi:10.1107/S1600536807064902

data_2216904
_publ_section_title
;
 Salicylato[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
 perchlorate dimethylformamide sesquisolvate
;
_journal_coeditor_code           BI2253
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m128
_journal_page_last               m128
_journal_paper_doi               10.1107/S1600536807064902
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C7 H5 O3) (C27 H27 N7)] Cl O4, 1.5C3 H7 N O'
_chemical_formula_moiety         'C34 H32 N7 O3 Zn +, Cl O4 -, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C38.5 H42.5 Cl N8.5 O8.5 Zn'
_chemical_formula_weight         861.13
_chemical_name_systematic
;
Salicylato[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)
perchlorate dimethylformamide sesquisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7110(7)
_cell_length_b                   11.4499(3)
_cell_length_c                   25.1395(6)
_cell_measurement_reflns_used    30068
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.02
_cell_volume                     7777.4(3)
_computing_cell_refinement       'RAPID-AUTO  (Rigaku, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2004)'
_computing_data_reduction        'RAPID-AUTO  (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS Spider'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37173
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.568
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.52
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.894
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+15.4526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                7743
_reflns_number_total             8884
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2253.cif
_cod_data_source_block           I
_cod_original_cell_volume        7777.3(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C38.50 H42.50 Cl N8.50 O8.50 Zn'
_cod_database_code               2216904
_cod_database_fobs_code          2216904