{2-[(3,5-Dichloro-2-oxidobenzylidene)amino-κ^2^<i>N</i>,<i>O</i>]-3-methylpentanoato-κ<i>O</i>}(<i>N</i>,<i>N</i>'-dimethylformamide-κ<i>O</i>)copper(II)
Xia, Jin Hong; Liu, Zheng; Wang, Yuan; Feng, Xiao Zhen; Acta Crystallographica Section E 64 (2008) m660–m661; doi:10.1107/S160053680800932X

data_2218122
_publ_section_title
{2-[(3,5-Dichloro-2-oxidobenzylidene)amino-\k^2^<i>N</i>,<i>O</i>]-3-methylpentanoato-\k<i>O</i>}(<i>N</i>,<i>N</i>'-dimethylformamide-\k<i>O</i>)copper(II)
_journal_coeditor_code           GW2039
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m660
_journal_page_last               m661
_journal_paper_doi               10.1107/S160053680800932X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C13 H13 Cl2 N O3) (C3 H7 N O)]'
_chemical_formula_moiety         'C16 H20 Cl2 Cu N2 O4'
_chemical_formula_sum            'C16 H20 Cl2 Cu N2 O4'
_chemical_formula_weight         438.78
_chemical_name_systematic
;
{2-[(3,5-Dichloro-2-oxidobenzylidene)amino-\k^2^N,O]-3-methylpentanoato-
\kO}(N,N'-dimethylformamide-\k<i>O</i>)copper(II)
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.671(2)
_cell_length_b                   27.465(3)
_cell_length_c                   5.8890(18)
_cell_measurement_reflns_used    1991
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.305
_cell_measurement_theta_min      2.29
_cell_volume                     1887.7(7)
_computing_cell_refinement       'SMART (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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9274
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.8326
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.081
_refine_ls_abs_structure_details 'Flack (1983), 1310 Friedel pairs'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0954
_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^)+(0.1179P)^2^+7.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2265
_refine_ls_wR_factor_ref         0.2417
_reflns_number_gt                2288
_reflns_number_total             3260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2039.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_original_sg_symbol_H-M      'P21 21 2'
_cod_database_code               2218122
_cod_database_fobs_code          2218122