(2-{[2-Carboxylato-1-(4-chlorophenyl)ethyl]iminomethyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) monohydrate
Zhou, Wen-Jun; Jiang, Yin-Zhi; Zou, Yang; Acta Crystallographica Section E 66 (2010) m579–m580; doi:10.1107/S1600536810014765

data_2226027
_publ_section_title
;
 (2-{[2-Carboxylato-1-(4-chlorophenyl)ethyl]iminomethyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 monohydrate
;
_journal_coeditor_code           XU2751
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m579
_journal_page_last               m580
_journal_paper_doi               10.1107/S1600536810014765
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C16 H12 Cl N O3) (C3 H4 N2)], H2 O'
_chemical_formula_moiety         'C19 H16 Cl Cu N3 O3, H2 O'
_chemical_formula_sum            'C19 H18 Cl Cu N3 O4'
_chemical_formula_weight         451.35
_chemical_name_systematic
;
(2-{[2-Carboxylato-1-(4-chlorophenyl)ethyl]iminomethyl}phenolato-
\k^3^<i>O</i>,<i>N</i>,<i>O</i>')(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
monohydrate
;
_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                 96.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.8840(10)
_cell_length_b                   4.9440(10)
_cell_length_c                   32.0080(10)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.72
_cell_volume                     3752.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            18085
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_correction_T_min  0.7757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0381P)^2^+2.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3298
_reflns_number_total             4310
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2751.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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226027
_cod_database_fobs_code          2226027