(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)] perchlorate‒dimethylformamide‒ethanol‒methanol (2/2/2/1)
Huilu Wu; Ruirui Yun; Jian Ding; Jingkun Yuan; Acta Crystallographica Section E 63 (2007) m3022–m3022; doi:10.1107/S1600536807058023

data_2216271
_publ_section_title
;(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)]
 perchlorate--dimethylformamide--ethanol--methanol (2/2/2/1)
;
_journal_coeditor_code           BT2554
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3022
_journal_page_last               m3022
_journal_paper_doi               10.1107/S1600536807058023
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (C9 H7 O3) (C27 H27 N7)] Cl O4, C3 H7 N O, C2 H6 O, 0.5C H4 O'
_chemical_formula_moiety         'C41.50 H49 Cl N8 O9.50 Zn'
_chemical_formula_sum            'C41.5 H49 Cl N8 O9.5 Zn'
_chemical_formula_weight         912.71
_chemical_name_common
;(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)]
perchlorate
 dimethylformamide ethanol hemimethanol
;
_chemical_name_systematic
;(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]zinc(II)]
perchlorate--dimethylformamide--ethanol--methanol
 (2/2/2/1)
;
_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                 125.338(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.0342(8)
_cell_length_b                   15.5594(5)
_cell_length_c                   22.1536(5)
_cell_measurement_reflns_used    32283
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.99
_cell_volume                     9007.6(12)
_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 (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36372
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.6983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Higashi; 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.535
_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     582
_refine_ls_number_reflns         8367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0464
_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^)+(0.1005P)^2^+14.7697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                7232
_reflns_number_total             8367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2554.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9007.6(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C41.50 H49 Cl N8 O9.50 Zn'
_cod_database_code               2216271
_cod_database_fobs_code          2216271