Substituent Effects of β-Diketiminate Ligands on the Structure and Physicochemical Properties of Copper(II) Complexes
Chizu Shimokawa; Seiji Yokota; Yoshimitsu Tachi; Nagatoshi Nishiwaki; Masahiro Ariga; Shinobu Itoh; Inorganic Chemistry 42 (2003) 8395–8405; doi:10.1021/ic0344766

data_4312667
_publ_section_title
;
 Substituent Effects of \b-Diketiminate Ligands on the Structure and
 Physicochemical Properties of Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8395
_journal_page_last               8405
_journal_paper_doi               10.1021/ic0344766
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C62 H88 Cu N6 O4 '
_chemical_formula_sum            'C62 H88 Cu N6 O4'
_chemical_formula_weight         1044.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.766(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8197(5)
_cell_length_b                   19.2852(6)
_cell_length_c                   20.0849(5)
_cell_measurement_reflns_used    52939
_cell_measurement_temperature    158.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     6056.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9895
_diffrn_measured_fraction_theta_max 0.9895
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25017
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2252.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.39
_refine_ls_extinction_coef       39.2(6)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     747
_refine_ls_number_reflns         8845
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0170
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0005Fo^2^ + 1.0000\s^2^(Fo) + 0.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                6884
_reflns_number_total             13760
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0344766si20030507_070735_08.cif
_cod_data_source_block           '_[Cu(II)NO2LDtbp]'
_cod_original_cell_volume        6056.1(3)
_cod_original_formula_sum        'C62 H88 Cu N6 O4 '
_cod_database_code               4312667