Biphen[n]arenes
Chen, Huanqing; Fan, Jiazeng; Hu, Xiaoshi; Ma, Junwei; Wang, Shilu; Li, Jian; Yu, Yihua; Jia, Xueshun; Li, Chunju; Chem. Sci. 6 (2015) 197–; doi:10.1039/C4SC02422B

data_1517789
_publ_section_title
;
 Biphen[n]arenes
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              197
_journal_paper_doi               10.1039/C4SC02422B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C51 H54 O6'
_chemical_formula_sum            'C51 H54 O6'
_chemical_formula_weight         762.94
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.4550(10)
_cell_angle_beta                 105.8790(10)
_cell_angle_gamma                93.251(2)
_cell_formula_units_Z            4
_cell_length_a                   13.7149(12)
_cell_length_b                   15.9855(13)
_cell_length_c                   20.8687(17)
_cell_measurement_reflns_used    4981
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.21
_cell_volume                     4244.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25906
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.050
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         14799
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1612P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.2363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9112
_reflns_number_total             14799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc02422b2.cif
_cod_data_source_block           mo_30725a
_cod_depositor_comments
'Adding full bibliography for 1517789--1517790.cif.'
_cod_database_code               1517789
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.995
_shelxl_version_number           2013-2
_shelx_res_checksum              13617
_shelx_hkl_checksum              56615