Extended germa[N]pericyclynes: synthesis and characterization.
Tanimoto, Hiroki; Fujiwara, Taro; Mori, Junta; Nagao, Tomohiko; Nishiyama, Yasuhiro; Morimoto, Tsumoru; Ito, Shunichiro; Tanaka, Kazuo; Chujo, Yoshiki; Kakiuchi, Kiyomi; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2281–2288; doi:10.1039/c6dt04633a

data_7041887
_publ_section_title
;
 Extended germa[N]pericyclynes: synthesis and characterization.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2281
_journal_page_last               2288
_journal_paper_doi               10.1039/c6dt04633a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C96 H50 Ge6'
_chemical_formula_sum            'C96 H50 Ge6'
_chemical_formula_weight         1638.99
_chemical_name_common            Ext_PhGe[6]
_chemical_name_systematic        'extended dodecaphenyl germa[6]pericyclyne'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2016-11-12 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.8920(5)
_cell_angle_beta                 87.6960(6)
_cell_angle_gamma                79.5920(6)
_cell_formula_units_Z            1
_cell_length_a                   8.8171(2)
_cell_length_b                   17.6246(5)
_cell_length_c                   17.7526(6)
_cell_measurement_reflns_used    23926
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      3.02
_cell_volume                     2494.19(12)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             818.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     515
_refine_ls_number_reflns         9140
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0836P)^2^+1.7553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6837
_reflns_number_total             9140
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6dt04633a2.cif
_cod_data_source_block           Extended-Diphenyl-Ge6pericyclytriclinic
_cod_depositor_comments
'Adding full bibliography for 7041886--7041889.cif.'
_cod_original_cell_volume        2494.2054(16)
_cod_database_code               7041887
_shelx_res_checksum              6601
_platon_squeeze_void_probe_radius 1.20