Copper complexes of the non-innocent β-diketiminate ligand containing phenol groups.
Takaichi, June; Ohkubo, Kei; Sugimoto, Hideki; Nakano, Motohiro; Usa, Daisuke; Maekawa, Hiroaki; Fujieda, Nobutaka; Nishiwaki, Nagatoshi; Seki, Shu; Fukuzumi, Shunichi; Itoh, Shinobu; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2438–2444; doi:10.1039/c2dt32413j

data_7020903
_publ_section_title
;
 Copper complexes of the non-innocent \b-diketiminate ligand containing
 phenol groups.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2438
_journal_page_last               2444
_journal_paper_doi               10.1039/c2dt32413j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C40.50 H63 Cl Cu N4 O4'
_chemical_formula_sum            'C40.5 H63 Cl Cu N4 O4'
_chemical_formula_weight         768.97
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.2690(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   40.5296(17)
_cell_length_b                   9.2215(4)
_cell_length_c                   24.1373(9)
_cell_measurement_reflns_used    30306
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     8348.3(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38260
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3296.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9531
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0050Fo^2^ + 1.0000s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                7355
_reflns_number_total             9531
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            c2dt32413j.txt
_cod_data_source_block           '[Cu(II)L(3-)]NEt4'
_cod_original_formula_sum        'C40.50 H63 Cl Cu N4 O4'
_cod_database_code               7020903