Spectroscopic and Electronic Structural Studies of Blue Copper Model Complexes. 1. Perturbation of the Thiolate-Cu Bond
David W. Randall; Serena DeBeer George; Britt Hedman; Keith O. Hodgson; Kiyoshi Fujisawa; Edward I. Solomon; Journal of the American Chemical Society 122 (2000) 11620–11631; doi:10.1021/ja001591w

data_4116253
_publ_contact_author_address
;
Department of Chemistry, University of Tsukuba 
Tennodai 1-1-1, Tsukuba 
Ibaraki 305-8571, Japan
;
_publ_contact_author_email       ' kiyoshif@chem.tsukuba.ac.jp '
_publ_contact_author_fax         ' #81-298-53-6503 '
_publ_contact_author_name        ' Kiyoshi Fujisawa'
_publ_contact_author_phone       ' #81-298-53-4318 '
_publ_section_title
;
 Spectroscopic and Electronic Structural Studies of Blue Copper Model
 Complexes. 1. Perturbation of the Thiolate-Cu Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11620
_journal_page_last               11631
_journal_paper_doi               10.1021/ja001591w
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C53 H77 B Cu N6 S'
_chemical_formula_weight         904.65
_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'
_audit_creation_date             'Sun Aug 20 14:38:18 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 95.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.070(3)
_cell_length_b                   15.309(3)
_cell_length_c                   23.968(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    219.2
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      10.3
_cell_volume                     5141.3(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measured_fraction_theta_full 0.5110
_diffrn_measured_fraction_theta_max 0.5110
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7368
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_standards_decay_%        0.86
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.893
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     559
_refine_ls_number_reflns         4411
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                4411
_reflns_number_total             2242
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja001591w.cif
_cod_data_source_block           HB(pz)3CuSCPh3
_cod_original_cell_volume        5141(1)
_cod_original_formula_sum        'C53 H77 B Cu N6 S '
_cod_database_code               4116253