<i>cis</i>-[<i>N</i>-(4-Chlorobenzyl)iminodiacetato-κ^3^<i>N</i>,<i>O</i>,<i>O</i>']bis(1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)
Brandi-Blanco, María Pilar; Benavides-Giménez, María Magdalena de; González-Pérez, Josefa María; Choquesillo-Lazarte, Duane; Acta Crystallographica Section E 63 (2007) m1678–m1679; doi:10.1107/S160053680702288X

data_2213930
_publ_section_title
<i>cis</i>-[<i>N</i>-(4-Chlorobenzyl)iminodiacetato-\k^3^<i>N</i>,<i>O</i>,<i>O</i>']bis(1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
_journal_coeditor_code           PR2009
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1678
_journal_page_last               m1679
_journal_paper_doi               10.1107/S160053680702288X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C11 H10 Cl N O4) (C3 H4 N)2]'
_chemical_formula_moiety         'C17 H18 Cl Cu N5 O4'
_chemical_formula_sum            'C17 H18 Cl Cu N5 O4'
_chemical_formula_weight         455.35
_chemical_name_systematic
;
cis-[N-(4-Chlorobenzyl)iminodiacetato-\k^3^N,O,O']bis(1H-imidazole-
\kN^3^)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.1190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2028(5)
_cell_length_b                   13.4280(6)
_cell_length_c                   13.9113(7)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.34
_cell_volume                     1891.20(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.8253
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0462P)^2^+0.8491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                4043
_reflns_number_total             4437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pr2009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213930
_cod_database_fobs_code          2213930