Arene‒perfluoroarene interactions for crystal engineering of metal complexes: Controlled self-assembly of paddle-wheel dimers
Itoh, Takahiro; Kondo, Mio; Kanaike, Mari; Masaoka, Shigeyuki; CrystEngComm 15 (2013) 6122–; doi:10.1039/c3ce40777b

data_7210333
_publ_section_title
;
 Arene--perfluoroarene interactions for crystal engineering of metal
 complexes: Controlled self-assembly of paddle-wheel dimers
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6122
_journal_paper_doi               10.1039/c3ce40777b
_journal_volume                  15
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C68 H32 Cu2 F20 O10'
_chemical_formula_sum            'C68 H32 Cu2 F20 O10'
_chemical_formula_weight         1516.02
_chemical_name_systematic
;
Cu_2_L1_4
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-01T17:16:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.5050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0904(5)
_cell_length_b                   26.7064(2)
_cell_length_c                   17.9565(8)
_cell_measurement_reflns_used    12394
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      3.01
_cell_measurement_wavelength     0.71073
_cell_volume                     4271.7(3)
_computing_cell_refinement       'RAPID AUTO (Rigaku)'
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_data_reduction        'RAPID AUTO (Rigaku)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.071
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33173
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1955)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platet
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.042
_platon_squeeze_details
;
;
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1401P)^2^+3.1549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2422
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                6213
_reflns_number_total             7682
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3ce40777b.txt
_cod_data_source_block           Cu_2_L1_4
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7210333