[(<i>E</i>)-2-(3,5-Dibromo-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) m601–m602; doi:10.1107/S1600536808007915

data_2218009
_publ_section_title
'[(<i>E</i>)-2-(3,5-Dibromo-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           SJ2468
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m601
_journal_page_last               m602
_journal_paper_doi               10.1107/S1600536808007915
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C16 H11 Br2 N O4) (C3 H7 N O)]'
_chemical_formula_moiety         'C19 H18 Br2 Cu N2 O5'
_chemical_formula_sum            'C19 H18 Br2 Cu N2 O5'
_chemical_formula_weight         577.71
_chemical_name_systematic
;
[(<i>E</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)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                88.998(3)
_cell_angle_beta                 83.562(2)
_cell_angle_gamma                73.210(2)
_cell_formula_units_Z            4
_cell_length_a                   11.4316(19)
_cell_length_b                   11.840(2)
_cell_length_c                   15.984(2)
_cell_measurement_reflns_used    1919
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.636
_cell_measurement_theta_min      2.189
_cell_volume                     2057.9(6)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10763
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.28
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.978
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                3697
_reflns_number_total             7143
_reflns_threshold_expression     >2s(I)
_cod_data_source_file            sj2468.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2218009
_cod_database_fobs_code          2218009