Modeling the mononuclear, dinuclear, and trinuclear copper(I) reaction centers of copper proteins using pyridylalkylamine ligands connected to 1,3,5-triethylbenzene spacer.
Ohi, Hiromi; Tachi, Yoshimitsu; Itoh, Shinobu; Inorganic chemistry 45 (2006) 10825–10835; doi:10.1021/ic061509j

data_4350584
_publ_section_title
;
 Modeling the mononuclear, dinuclear, and trinuclear copper(I) reaction
 centers of copper proteins using pyridylalkylamine ligands connected to
 1,3,5-triethylbenzene spacer.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10825
_journal_page_last               10835
_journal_paper_doi               10.1021/ic061509j
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C66 H75 Cu3 F9 N9 O9 S3 '
_chemical_formula_sum            'C66 H75 Cu3 F9 N9 O9 S3'
_chemical_formula_weight         1596.18
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   24.4960(10)
_cell_length_b                   24.4960(10)
_cell_length_c                   10.4042(5)
_cell_measurement_reflns_used    50046
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5406.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50151
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.648
_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    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2466.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.39
_refine_diff_density_min         0.39
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7749 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.487(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     968
_refine_ls_number_reflns         15964
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0004Fo^2^ + 1.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                11439
_reflns_number_total             15964
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061509jsi20060810_044412.cif
_cod_data_source_block           '_4'
_cod_original_formula_sum        'C66 H75 Cu3 F9 N9 O9 S3 '
_cod_database_code               4350584