Structure and dioxygen-reactivity of copper(I) complexes supported by bis(6-methylpyridin-2-ylmethyl)amine tridentate ligands.
Osako, Takao; Terada, Shohei; Tosha, Takehiko; Nagatomo, Shigenori; Furutachi, Hideki; Fujinami, Shuhei; Kitagawa, Teizo; Suzuki, Masatatsu; Itoh, Shinobu; Dalton transactions (Cambridge, England : 2003)  (2005) 3514–3521; doi:10.1039/b500202h

data_7000115
_publ_section_title
;
 Structure and dioxygen-reactivity of copper(I) complexes supported by
 bis(6-methylpyridin-2-ylmethyl)amine tridentate ligands.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3514
_journal_page_last               3521
_journal_paper_doi               10.1039/b500202h
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H29 Cl Cu N3 O4 '
_chemical_formula_sum            'C28 H29 Cl Cu N3 O4'
_chemical_formula_weight         570.55
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                83.77(3)
_cell_angle_beta                 88.29(2)
_cell_angle_gamma                75.93(3)
_cell_formula_units_Z            1
_cell_length_a                   7.715(4)
_cell_length_b                   8.887(6)
_cell_length_c                   9.361(6)
_cell_measurement_reflns_used    4139
_cell_measurement_temperature    158.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     618.9(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9824
_diffrn_measured_fraction_theta_max 0.9824
_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  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5544
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.45(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     364
_refine_ls_number_reflns         2636
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2384
_reflns_number_total             2660
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b500202h.txt
_cod_data_source_block           2PhePh
_cod_original_cell_volume        618.9(6)
_cod_original_formula_sum        'C28 H29 Cl Cu N3 O4 '
_cod_database_code               7000115