[(2<i>S</i>)-2-(3,5-Dichloro-2-oxidobenzylideneamino)-3-(4-hydroxyphenyl)propionato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'](dimethylformamide-κ<i>O</i>)copper(II)
Tan, Ming-Xiong; Chen, Zhen-Feng; Neng, Zhou; Liang, Hong; Acta Crystallographica Section E 64 (2008) m599–m600; doi:10.1107/S1600536808007939

data_2217999
_publ_section_title
'[(2<i>S</i>)-2-(3,5-Dichloro-2-oxidobenzylideneamino)-3-(4-hydroxyphenyl)propionato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'](dimethylformamide-\k<i>O</i>)copper(II)'
_journal_coeditor_code           RT2016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m599
_journal_page_last               m600
_journal_paper_doi               10.1107/S1600536808007939
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C16 H11 Cl2 N O4) (C3 H7 N O)]'
_chemical_formula_moiety         'C19 H18 Cl2 Cu N2 O5'
_chemical_formula_sum            'C19 H18 Cl2 Cu N2 O5'
_chemical_formula_weight         488.79
_chemical_name_systematic
;
(2S)-[2-(3,5-Dichloro-2-oxidobenzylideneamino)-3-(4-hydroxyphenyl)propionato-
\k^3^O,N,O'](dimethylformamide-\kO)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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8646(16)
_cell_length_b                   13.220(2)
_cell_length_c                   26.850(3)
_cell_measurement_reflns_used    4089
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.777
_cell_measurement_theta_min      2.276
_cell_volume                     2081.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.541
_refine_ls_abs_structure_details 'Flack (1983), with 1505 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0751P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                2915
_reflns_number_total             3638
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rt2016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2217999
_cod_database_fobs_code          2217999