({[2-(1<i>H</i>-Benzimidazol-2-yl)ethyl]iminomethyl}phenolato)chloridocopper(II)
Xu-Yan Ma; Xin-Dian Dong; Yan-Ping Li; Zhi-Gang Zhang; Acta Crystallographica Section E 63 (2007) m1729–m1729; doi:10.1107/S1600536807024397

data_2213983
_publ_contact_author
;
Dr. Zhigang Zhang
Institute of Molecular Science, Chemical Biology and
Molecular Engineering Laboratory of Education Ministry,
Shanxi University,
Taiyuan, Shanxi 030006,
China
;
_publ_contact_author_email       zgzhang@sxu.edu.cn
_publ_contact_author_fax         '0086 351 701 1022'
_publ_contact_author_phone       '0086 351 701 0699'
_publ_section_title
({[2-(1<i>H</i>-Benzimidazol-2-yl)ethyl]iminomethyl}phenolato)chloridocopper(II)
_journal_coeditor_code           WK2057
_journal_date_accepted           2007-05-17
_journal_date_recd_electronic    2007-05-03
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1729
_journal_page_last               m1729
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807024397
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C16 H14 O N3) Cl]'
_chemical_formula_moiety         'C16 H14 Cl Cu N3 O'
_chemical_formula_sum            'C16 H14 Cl Cu N3 O'
_chemical_formula_weight         363.29
_chemical_name_systematic
;
({[2-(1H-Benzimidazol-2-yl)ethyl]iminomethyl}phenolato)chloridocopper(II)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.815(4)
_cell_angle_beta                 87.548(4)
_cell_angle_gamma                82.267(4)
_cell_formula_units_Z            2
_cell_length_a                   8.009(3)
_cell_length_b                   9.303(3)
_cell_length_c                   10.192(3)
_cell_measurement_reflns_used    1643
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      26.547
_cell_measurement_theta_min      2.211
_cell_volume                     751.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             370
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0324P)^2^+0.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2293
_reflns_number_total             2599
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wk2057.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_cell_volume        751.3(4)
_cod_database_code               2213983
_cod_database_fobs_code          2213983