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_4350585
_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_formula_moiety         'C60 H78 Cu2 F12 N4 O4 P2 '
_chemical_formula_sum            'C60 H78 Cu2 F12 N4 O4 P2'
_chemical_formula_weight         1336.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                86.849(13)
_cell_angle_beta                 78.394(15)
_cell_angle_gamma                87.442(14)
_cell_formula_units_Z            1
_cell_length_a                   11.318(4)
_cell_length_b                   11.660(4)
_cell_length_c                   12.129(4)
_cell_measurement_reflns_used    5844
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      3.4
_cell_volume                     1564.6(9)
_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    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.031
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14625
_diffrn_reflns_theta_full        27.27
_diffrn_reflns_theta_max         27.27
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             694.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.06
_refine_diff_density_min         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     422
_refine_ls_number_reflns         5927
_refine_ls_R_factor_gt           0.0479
_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^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                5330
_reflns_number_total             6867
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061509jsi20060810_044412.cif
_cod_data_source_block           '_6'
_cod_original_formula_sum        'C60 H78 Cu2 F12 N4 O4 P2 '
_cod_database_code               4350585