(2-Methacrylato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) perchlorate dimethylformamide disolvate hemihydrate at 153(2) K
Huilu Wu; Wei Ying; Jian Ding; Jingkun Yuan; Acta Crystallographica Section E 63 (2007) m2576–m2576; doi:10.1107/S160053680704500X

data_2215583
_publ_section_title
;(2-Methacrylato)[tris(1-methyl-1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)
 perchlorate dimethylformamide disolvate hemihydrate at 153(2) K
;
_journal_coeditor_code           LH2496
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2576
_journal_page_last               m2576
_journal_paper_doi               10.1107/S160053680704500X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cu (C4 H5 O2) (C27 H27 N7)] (Cl O4), 2C3 H7 N O, 0.5H2 O'
_chemical_formula_moiety
'C31 H32 Cu N7 O2 +, Cl O4 -, 2(C3 H7 N O), 0.5(H2 O)'
_chemical_formula_sum            'C37 H47 Cl Cu N9 O8.5'
_chemical_formula_weight         852.83
_chemical_name_common
;
[2-Methacrylate[tris(N-methylbenzimidazol-2-ylmethyl)amine]copper(II)]
perchlorate
;
_chemical_name_systematic
;
(2-Methacrylato)[tris(<i>N</i>-methylbenzimidazol-2-ylmethyl)amine]copper(II)
perchlorate dimethylformamide disolvate hemihydrate
;
_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                88.7030(10)
_cell_angle_beta                 74.8920(10)
_cell_angle_gamma                78.1970(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2004(5)
_cell_length_b                   12.6825(6)
_cell_length_c                   13.6436(6)
_cell_measurement_reflns_used    13990
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.09
_cell_volume                     1993.98(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'RAPID-AUTO (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16373
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.8706
_exptl_absorpt_correction_T_min  0.8275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.762
_refine_ls_extinction_coef       0.0075(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7382
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+0.7893P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                5587
_reflns_number_total             7382
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2496.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_formula_sum        'C37 H47 Cl Cu N9 O8.50'
_cod_database_code               2215583
_cod_database_fobs_code          2215583