Bis[(<i>E</i>)-4-bromo-2-(ethoxyiminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>^1^]copper(II)
Gong, Shang-Sheng; Dong, Wen-Kui; Tong, Jun-Feng; Li, Li; Wu, Jian-Chao; Acta Crystallographica Section E 65 (2009) m1471–; doi:10.1107/S160053680904433X

data_2223958
_publ_section_title
Bis[(<i>E</i>)-4-bromo-2-(ethoxyiminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>^1^]copper(II)
_journal_coeditor_code           OM2289
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1471
_journal_paper_doi               10.1107/S160053680904433X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C9 H9 Br N O2)2]'
_chemical_formula_moiety         'C18 H18 Br2 Cu N2 O4'
_chemical_formula_sum            'C18 H18 Br2 Cu N2 O4'
_chemical_formula_weight         549.70
_chemical_name_systematic
;
Bis[(<i>E</i>)-4-bromo-2-(ethoxyiminomethyl)phenolato-
\k^2^<i>N</i>,<i>O</i>^1^]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0682(13)
_cell_length_b                   5.4998(8)
_cell_length_c                   17.990(2)
_cell_measurement_reflns_used    1900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.112
_cell_measurement_theta_min      2.213
_cell_volume                     989.1(2)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4684
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.170
_exptl_absorpt_correction_T_max  0.5314
_exptl_absorpt_correction_T_min  0.2257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.554
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0416P)^2^+0.0351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                1356
_reflns_number_total             1741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2289.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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      'P 21/n'
_cod_database_code               2223958
_cod_database_fobs_code          2223958