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_4335896
_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, 3.34(F6 P), F3.96 P0.66, 4(C2 H3 N), 2(C O), O2'
_chemical_formula_sum            'C136 H90 Cu9 F24 N46 O4 P4'
_chemical_formula_weight         3584.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.184(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.489(10)
_cell_length_b                   17.429(6)
_cell_length_c                   30.812(11)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.34
_cell_volume                     14064(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1212
_diffrn_reflns_av_sigmaI/netI    0.1310
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57019
_diffrn_reflns_theta_full        23.41
_diffrn_reflns_theta_max         23.41
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.483
_exptl_absorpt_correction_T_max  0.8659
_exptl_absorpt_correction_T_min  0.6646
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             7188
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.679
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2118
_refine_ls_number_reflns         20494
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+114.8601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                11656
_reflns_number_total             20494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401445u_si_002_1.cif
_cod_data_source_block           '[Cu(I)2Cu(II)7]'
_cod_original_cell_volume        14064(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4335896