Diphenylanthracene macrocylces from reductive zirconocene coupling: on the edge of steric overload.
Gessner, Viktoria H.; Tilley, T. Don; Organic letters 13 (2011) 1154–1157; doi:10.1021/ol2000099

data_1501992
_publ_section_title
;
 Diphenylanthracene macrocylces from reductive zirconocene coupling: on
 the edge of steric overload.
;
_journal_issue                   5
_journal_name_full               'Organic letters'
_journal_page_first              1154
_journal_page_last               1157
_journal_paper_doi               10.1021/ol2000099
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C108 H108 Si6'
_chemical_formula_weight         1574.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-01-21T15:41:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.904(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   78.14(4)
_cell_length_b                   11.995(6)
_cell_length_c                   25.629(12)
_cell_measurement_temperature    149(2)
_cell_volume                     23214(2)
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-CCD'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2994
_diffrn_reflns_av_unetI/netI     0.2509
_diffrn_reflns_limit_h_max       89
_diffrn_reflns_limit_h_min       -92
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            113515
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9459
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs 2.01 (Bruker AXS, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         20381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.2386
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                4504
_reflns_number_total             20381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol2000099_si_001.cif
_cod_data_source_block           vg172neu
_cod_original_cell_volume        23215(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1501992