Crystal structure of [cinnamato-[tris(1-methylbenzimidazol-2-ylmethyl)- amine]-zinc(II)] perchlorate - dimethylformamide - methanol (1:1:2:0.5), [Zn(C27H27N7)(C9H7O2)](ClO4) · 2(CH3)2NCHO · 0.5CH3OH
Hui-Lu Wu; Rui-Rui Yun; Jing-Kun Yuan; Jian Ding; Yong-Qiang Tian; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 152–; doi:

data_8102264
_publ_section_title
;
 Crystal structure of
 [cinnamato-[tris(1-methylbenzimidazol-2-ylmethyl)- amine]-zinc(II)]
 perchlorate - dimethylformamide - methanol (1:1:2:0.5),
 [Zn(C27H27N7)(C9H7O2)](ClO4) &#x00B7; 2(CH3)2NCHO &#x00B7; 0.5CH3OH
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              152
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C42.50 H50 Cl N9 O8.50 Zn'
_chemical_formula_structural
'[Zn(C27H27N7)(C9H7O2)](ClO4) ?2(CH3)2NCHO ?0.5CH3OH'
_chemical_formula_sum            'C42.5 H50 Cl N9 O8.5 Zn'
_chemical_formula_weight         923.74
_chemical_melting_point          ?
_chemical_name_systematic
; 
[cinnamato-[tris(1-methylbenzimidazol-2-ylmethyl)amine]-zinc(II)]
perchlorate dimethylformamide solvate methanol (1:1:2:0.5)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.6860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.2012(11)
_cell_length_b                   15.3991(4)
_cell_length_c                   22.3422(7)
_cell_measurement_reflns_used    4566
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.05
_cell_volume                     8916.5(5)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36113
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for 
Absorption Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         8293
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0997P)^2^+10.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                6733
_reflns_number_total             8293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2228.cff
_cod_data_source_block           g0339
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C42.50 H50 Cl N9 O8.50 Zn'
_cod_database_code               8102264