Multiredox Active [3 x 3] Copper Grids
Hiroki Sato; Lisa Miya; Kiyotaka Mitsumoto; Takuto Matsumoto; Takuya Shiga; Graham N. Newton; Hiroki Oshio; Inorganic Chemistry 52 (2013) 9714–9716; doi:10.1021/ic401445u

data_4335897
_publ_contact_author_address
;University of Tsukuba
Graduate School of Pure and Applied Sciences Department of Chemistry
Tennodai 1-1-1
Tsukuba 305-8571
Japan
;
_publ_contact_author_email       oshio@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4238
_publ_contact_author_name        'Hiroki Oshio'
_publ_contact_author_phone       +81-29-853-4238
_publ_section_title
;
 Multiredox Active [3 x 3] Copper Grids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9714
_journal_page_last               9716
_journal_paper_doi               10.1021/ic401445u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C126 H78 Cu9 N42, 6(B F4), C3 O, 3(C2 N), 13(O)'
_chemical_formula_sum            'C135 H78 B6 Cu9 F24 N45 O14'
_chemical_formula_weight         3647.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.5490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.890(2)
_cell_length_b                   20.0394(16)
_cell_length_c                   25.453(2)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.591
_cell_measurement_theta_min      2.186
_cell_volume                     14689.3(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45543
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             7288
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         16895
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+141.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2632
_reflns_number_gt                11478
_reflns_number_total             16895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401445u_si_002_2.cif
_cod_data_source_block           '[Cu(II)9]'
_cod_original_cell_volume        14689(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4335897