(1<i>H</i>-Imidazole-κ<i>N</i>^3^)[<i>N</i>-(2-oxidobenzyl)-<small>L</small>-leucinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
Zhao, Gan-Qing; Xie, Ji-Min; Shao, Min; Sun, Lu; Song, Yuan-Zhi; Acta Crystallographica Section E 63 (2007) m532–m534; doi:10.1107/S1600536807001456

data_2212120
_publ_section_title
(1<i>H</i>-Imidazole-\k<i>N</i>^3^)[<i>N</i>-(2-oxidobenzyl)-<small>L</small>-leucinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']copper(II)
_journal_coeditor_code           CV2169
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m532
_journal_page_last               m534
_journal_paper_doi               10.1107/S1600536807001456
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C13 H17 N O3) (C3 H4 N2)]'
_chemical_formula_moiety         'C16 H21 Cu N3 O3'
_chemical_formula_sum            'C16 H21 Cu N3 O3'
_chemical_formula_weight         366.90
_chemical_name_systematic
;
(1H-Imidazole-\kN^3^)[N-(2-oxidobenzyl)-L-leucinato-\k^3^O,N,O']copper(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1094(9)
_cell_length_b                   12.0945(15)
_cell_length_c                   19.731(3)
_cell_measurement_reflns_used    2329
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.683
_cell_measurement_theta_min      2.661
_cell_volume                     1696.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'APEX2 (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.305
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983), 1227 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0561P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2507
_reflns_number_total             2970
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2169.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2212120
_cod_database_fobs_code          2212120