(Imidazole-κ<i>N</i>^3^){<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>L</small>-valinato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}copper(II)
Zhao, Gan-Qing; Liu, Qiao-Ru; Yang, Wei-Chun; Li, Song-Tian; Wang, Xiang; Acta Crystallographica Section E 64 (2008) m1250–m1251; doi:10.1107/S1600536808028134

data_2219487
_publ_section_title
(Imidazole-\k<i>N</i>^3^){<i>N</i>-[1-(2-oxidophenyl)ethylidene]-<small>L</small>-valinato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}copper(II)
_journal_coeditor_code           AT2627
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1250
_journal_page_last               m1251
_journal_paper_doi               10.1107/S1600536808028134
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C13 H15 N O3) (C3 H4 N2)]'
_chemical_formula_moiety         'C16 H19 Cu N3 O3'
_chemical_formula_sum            'C16 H19 Cu N3 O3'
_chemical_formula_weight         364.88
_chemical_name_systematic
;
(Imidazole-\k<i>N</i>^3^){<i>N</i>-[1-(2-oxidophenyl)ethylidene]-L-valinato-
\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            8
_cell_length_a                   12.2025(13)
_cell_length_b                   13.5248(14)
_cell_length_c                   19.791(2)
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.25
_cell_volume                     3266.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (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 area-detector'
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17018
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.7733
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.502
_refine_ls_abs_structure_details 'Flack (1983), 2509 Freidel pairs'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0297P)^2^+1.2486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4619
_reflns_number_total             5764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2627.cif
_cod_data_source_block           I
_cod_database_code               2219487
_cod_database_fobs_code          2219487