Bis{μ-2-[(pyridin-2-yl)iminomethyl]phenolato}bis[(2-formylphenolato)copper(II)]
Chang, Hui-Chang; Cole, Jacqueline M.; Lin, Tze-Chia; Sylvester, Sven O.; Waddell, Paul G.; Acta Crystallographica Section E 67 (2011) m690–; doi:10.1107/S1600536811015674

data_2230440
_publ_section_title
;
 Bis{\m-2-[(pyridin-2-yl)iminomethyl]phenolato}bis[(2-formylphenolato)copper(II)]
;
_journal_coeditor_code           PK2308
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m690
_journal_paper_doi               10.1107/S1600536811015674
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu2 (C12 H9 N2 O1)2 (C7 H5 O2)2]'
_chemical_formula_moiety         'C38 H28 Cu2 N4 O6'
_chemical_formula_sum            'C38 H28 Cu2 N4 O6'
_chemical_formula_weight         763.72
_chemical_name_systematic
;
Bis{\m-2-[(pyridin-2-yl)iminomethyl]phenolato}bis[(2-
formylphenolato)copper(II)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9811(18)
_cell_length_b                   18.856(4)
_cell_length_c                   19.612(4)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.08
_cell_volume                     3321.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 28.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33976
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.335
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.409
_refine_ls_abs_structure_details
;
Flack (1983), <b>2964 Friedel pairs</b>
;
_refine_ls_abs_structure_Flack   0.353(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+4.0051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                6545
_reflns_number_total             6782
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2308.cif
_cod_data_source_block           I
_cod_database_code               2230440
_cod_database_fobs_code          2230440