Condensed, solution and gas phase behaviour of mono- and dinuclear 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray, mass spectrometry and theoretical calculations.
Neto, Brenno A. D.; Viana, Barbara F. L.; Rodrigues, Thyago S.; Lalli, Priscila M.; Eberlin, Marcos N.; da Silva, Wender A.; de Oliveira, Heibbe C. B.; Gatto, Claudia C.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11497–11506; doi:10.1039/c3dt50594d

data_7021624
_publ_section_title
;
 Condensed, solution and gas phase behaviour of mono- and dinuclear
 2,6-diacetylpyridine (dap) hydrazone copper complexes probed by X-ray,
 mass spectrometry and theoretical calculations.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11497
_journal_page_last               11506
_journal_paper_doi               10.1039/c3dt50594d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C26 H28 Cu N8 O3'
_chemical_formula_sum            'C26 H28 Cu N8 O3'
_chemical_formula_weight         564.1
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-05-19T18:56:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.5360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9870(4)
_cell_length_b                   18.8090(3)
_cell_length_c                   15.3539(3)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6395
_cell_measurement_theta_min      3.0306
_cell_volume                     5556.66(18)
_computing_cell_refinement       'APEX2 v2011.2-3 (Bruker AXS, 2009)'
_computing_data_collection       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT/SADABS (Bruker AXS, 2009)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Pov-Ray for windows Vesion 3.6.2., 2009'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker CCD Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40220
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (BRUKER AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4851
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+17.0239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                3827
_reflns_number_total             4851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50594d.txt
_cod_data_source_block           ccg_bf24_0m
_cod_original_sg_symbol_H-M      C12/c1
_cod_database_code               7021624