A silver(i)-induced higher-ordered structure based on planar chiral tetrasubstituted [2.2]paracyclophane
Gon, Masayuki; Morisaki, Yasuhiro; Chujo, Yoshiki; Chem. Commun.  (2017) –; doi:10.1039/C7CC03615A

data_7120395
_publ_section_title
;
 A silver(i)-induced higher-ordered structure based on planar chiral
 tetrasubstituted [2.2]paracyclophane
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03615A
_journal_year                    2017
_chemical_formula_moiety         'C46 H28 Ag2 F6 N4 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C47 H30 Ag2 Cl2 F6 N4 O6 S2'
_chemical_formula_weight         1211.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-08 deposited with the CCDC.
2017-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.663(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8841(7)
_cell_length_b                   14.9687(7)
_cell_length_c                   21.4518(10)
_cell_measurement_reflns_used    17442
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.06
_cell_volume                     4663.1(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'rigaku raxis rapid'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_av_unetI/netI     0.1477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42967
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.062
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3621
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+20.5769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6193
_reflns_number_total             10611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03615a3.cif
_cod_data_source_block           rac-ag2
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7120395
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              61789
_shelx_hkl_checksum              85112