(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]copper(II) perchlorate dimethylformamide hemisolvate
Hui-Lu Wu; Xing-Ke Ma; Wei-Bing Lv; Peng Liu; Ji-Gang Liu; Acta Crystallographica Section E 63 (2007) m783–m784; doi:10.1107/S1600536807006605

data_2212631
_publ_section_title
;(4-Hydroxycinnamato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]copper(II)
 perchlorate dimethylformamide hemisolvate
;
_journal_coeditor_code           LH2300
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m783
_journal_page_last               m784
_journal_paper_doi               10.1107/S1600536807006605
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C9 H7 O3) (C27 H27 N7)] Cl O4, 0.5C3 H7 N O'
_chemical_formula_moiety         'C36 H34 Cu N7 O3 +, Cl O4 -, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C37.5 H37.5 Cl Cu N7.5 O7.5'
_chemical_formula_weight         812.24
_chemical_name_systematic
;
(4-Hydroxycinnamato)[tris(N-methylbenzimidazol-2-ylmethyl)amine]copper(II)]
perchlorate dimethylformamide hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 96.034(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1645(8)
_cell_length_b                   13.1277(7)
_cell_length_c                   19.6013(10)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.87
_cell_volume                     3880.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '9.00 cm'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28111
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.8276
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9619
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1183P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.2057
_reflns_number_gt                4890
_reflns_number_total             9619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2300.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_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37.50 H37.50 Cl Cu N7.50 O7.50'
_cod_database_code               2212631
_cod_database_fobs_code          2212631