Anion effects on the cyclobis(paraquat-p-phenylene) host
Sissel S. Andersen; Morten Jensen; Anne Sorensen; Eigo Miyazaki; Kazuo Takimiya; Bo W. Laursen; Amar H. Flood; Jan O. Jeppesen; Chem.Commun. 48 (2012) 5157–; doi:10.1039/c2cc31225e

data_7107709
_publ_section_title
;
 Anion effects on the cyclobis(paraquat-p-phenylene) host
;
_journal_name_full               Chem.Commun.
_journal_page_first              5157
_journal_paper_doi               10.1039/c2cc31225e
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C120 H50 Cl48 N10 O24 P4'
_chemical_formula_weight         3841.18
_chemical_name_common            TRISPHAT
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.787(4)
_cell_angle_beta                 87.859(4)
_cell_angle_gamma                66.476(4)
_cell_formula_units_Z            1
_cell_length_a                   14.821(4)
_cell_length_b                   15.650(5)
_cell_length_c                   17.686(5)
_cell_measurement_reflns_used    6218
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.39
_cell_volume                     3619.0(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20594
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       yellow
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         16007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+21.7354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2347
_reflns_number_gt                8590
_reflns_number_total             16007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31225e.txt
_cod_data_source_block           TRISPHAT_CBPQT
_cod_original_cell_volume        3618.9(18)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7107709