A Metal-Directed Self-Assembled Electroactive Cage with Bis(pyrrolo)tetrathiafulvalene (BPTTF) Side Walls
Sébastien Bivaud; Jean-Yves Balandier; Marcos Chas; Magali Allain; Sébastien Goeb; Marc Sallé; Journal of the American Chemical Society 134 (2012) 11968–11970; doi:10.1021/ja305451v

data_4118382
_publ_contact_author_address
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
;
_publ_contact_author_email       magali.allain@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_name        'ALLAIN, Magali'
_publ_contact_author_phone       33(0)241735368
_publ_section_title
;
 A Metal-Directed Self-Assembled Electroactive Cage with
 Bis(pyrrolo)tetrathiafulvalene (BPTTF) Side Walls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11968
_journal_page_last               11970
_journal_paper_doi               10.1021/ja305451v
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C162 H234 N18 O75 P12 Pt6 S12'
_chemical_formula_sum            'C162 H234 N18 O75 P12 Pt6 S12'
_chemical_formula_weight         5560.57
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-02-03T14:14:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.62(1)
_cell_length_b                   34.203(4)
_cell_length_c                   19.61(1)
_cell_measurement_reflns_used    14835
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.04
_cell_volume                     27915(16)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2007
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            99343
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       prism
_exptl_crystal_F_000             11088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.356
_refine_diff_density_min         -3.022
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         22102
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.927
_refine_ls_R_factor_gt           0.1862
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
   [\s^2^(Fo^2^)+0.0400+0.0000*P+(0.2000P)^2^+0.0000sin\q/\l]
 where P = 0.10000Fo^2^ + 0.90000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.5863
_reflns_number_gt                6742
_reflns_number_total             22102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja305451v_si_002.cif
_cod_data_source_block           new
_cod_database_code               4118382