Di-μ-acetato-κ^4^<i>O</i>:<i>O</i>-bis{2-[(2-aminoethyl)iminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
Zhao, Chong-Chao; Jiang, Yun-Bo; Cui, Ai-Li; Kou, Hui-Zhong; Acta Crystallographica Section E 63 (2007) m1824–m1825; doi:10.1107/S1600536807026967

data_2214300
_publ_section_title
Di-\m-acetato-\k^4^<i>O</i>:<i>O</i>-bis{2-[(2-aminoethyl)iminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}copper(II)
_journal_coeditor_code           LH2403
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1824
_journal_page_last               m1825
_journal_paper_doi               10.1107/S1600536807026967
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C9 H11 N2 O)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C22 H28 Cu2 N4 O6 '
_chemical_formula_sum            'C22 H28 Cu2 N4 O6'
_chemical_formula_weight         571.56
_chemical_name_systematic
;
Di-\m-acetato-\k^4^<it>O</it>:<it>O</it>-bis{2-[(2-\
aminoethyl)iminomethyl]phenolato-\
\k^3^<it>N</it>,<it>N</it>',<it>O</it>}copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.099(2)
_cell_length_b                   14.745(3)
_cell_length_c                   7.4660(15)
_cell_measurement_reflns_used    2675
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.17
_cell_volume                     1170.4(4)
_computing_cell_refinement       Crystalstructure
_computing_data_collection       'Crystalstructure (Rigaku/MSC, 2004)'
_computing_data_reduction        Crystalstructure
_computing_molecular_graphics    'SHEXLTL (Sheldrick, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean '100x100 microns'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10843
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.17
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2159
_reflns_number_total             2675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2403.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/c'
_cod_database_code               2214300
_cod_database_fobs_code          2214300