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_4350582
_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         'C58 H66 Cu F3 N6 O3 S '
_chemical_formula_sum            'C58 H66 Cu F3 N6 O3 S'
_chemical_formula_weight         1047.80
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.454(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   21.6998(16)
_cell_length_b                   12.9667(10)
_cell_length_c                   39.095(3)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    153.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     11000.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_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 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            40494
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4416.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10628
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.4000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                6598
_reflns_number_total             12342
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic061509jsi20060810_044412.cif
_cod_data_source_block           '__2'
_cod_original_cell_volume        11000.1(14)
_cod_original_formula_sum        'C58 H66 Cu F3 N6 O3 S '
_cod_database_code               4350582