Bis[(<i>E</i>)-4-bromo-2-(methoxyiminomethyl)phenolato-κ^2^<i>N</i>,<i>O</i>^1^]copper(II)
Chai, Lan-Qin; Yao, Jian; Gong, Shang-Sheng; Acta Crystallographica Section E 65 (2009) m1599–; doi:10.1107/S1600536809047989

data_2224304
_publ_section_title
Bis[(<i>E</i>)-4-bromo-2-(methoxyiminomethyl)phenolato-\k^2^<i>N</i>,<i>O</i>^1^]copper(II)
_journal_coeditor_code           HY2253
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1599
_journal_paper_doi               10.1107/S1600536809047989
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H7 Br N O2)2]'
_chemical_formula_moiety         'C16 H14 Br2 Cu N2 O4'
_chemical_formula_sum            'C16 H14 Br2 Cu N2 O4'
_chemical_formula_weight         521.65
_chemical_name_systematic
;
Bis[(<i>E</i>)-4-bromo-2-(methoxyiminomethyl)phenolato-
\k^2^<i>N</i>,<i>O</i>^1^]copper(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.691(3)
_cell_length_b                   3.8623(5)
_cell_length_c                   20.260(2)
_cell_measurement_reflns_used    1233
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.408
_cell_measurement_theta_min      2.169
_cell_volume                     1714.5(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,  2006)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3981
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.959
_exptl_absorpt_correction_T_max  0.5602
_exptl_absorpt_correction_T_min  0.1991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
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_refine_ls_number_restraints     0
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_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^)+(0.0126P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1128
_reflns_number_total             1521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2253.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_cell_volume        1714.4(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224304
_cod_database_fobs_code          2224304