Dinuclear Cu(ii) complexes based on two flexible Schiff-base ligands and one unusual in situ formed diphenolate 2,6-piperidin-4-one derivative.
Dai, Yuan; Wang, Yin-Ge; Geng, Jiao; Peng, Yu-Xin; Huang, Wei; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13831–13834; doi:10.1039/c4dt01014k

data_7031744
_publ_section_title
;
 Dinuclear Cu(ii) complexes based on two flexible Schiff-base ligands and
 one unusual in situ formed diphenolate 2,6-piperidin-4-one derivative.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13831
_journal_page_last               13834
_journal_paper_doi               10.1039/c4dt01014k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C52 H48 Br8 Cu2 N12 O4'
_chemical_formula_sum            'C52 H48 Br8 Cu2 N12 O4'
_chemical_formula_weight         1671.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 114.18(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.949(10)
_cell_length_b                   14.283(12)
_cell_length_c                   19.337(12)
_cell_measurement_reflns_used    1840
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.548
_cell_measurement_theta_min      2.852
_cell_volume                     3263(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER Smart Apex 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  0.1204
_diffrn_reflns_av_sigmaI/netI    0.1689
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    5.599
_exptl_absorpt_correction_T_max  0.5762
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BRUKER(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5721
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1841
_refine_ls_R_factor_gt           0.0939
_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^)+(0.0922P)^2^+49.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                3000
_reflns_number_total             5721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01014k2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7031743--7031745.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7031744