Synthesis and stereoisomerism of [n]cyclo-2,9-phenanthrenylene congeners possessing alternating E/Z- and R/S-biaryl linkages.
Yang, Yong; Nanjo, Yuki; Isobe, Hiroyuki; Sato, Sota; Organic & biomolecular chemistry 18 (2020) 4949–4955; doi:10.1039/d0ob01064b

data_7157545
_publ_section_title
;
 Synthesis and stereoisomerism of [n]cyclo-2,9-phenanthrenylene congeners
 possessing alternating E/Z- and R/S-biaryl linkages.
;
_journal_issue                   26
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              4949
_journal_page_last               4955
_journal_paper_doi               10.1039/d0ob01064b
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C15 H10 Br I O2'
_chemical_formula_sum            'C15 H10 Br I O2'
_chemical_formula_weight         429.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-01-12 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.099(2)
_cell_angle_beta                 92.6644(19)
_cell_angle_gamma                92.600(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9349(2)
_cell_length_b                   8.1555(2)
_cell_length_c                   11.7247(3)
_cell_measurement_reflns_used    13294
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      3.94
_cell_volume                     718.99(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
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_computing_molecular_graphics    'CrystalStructure 4.2'
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_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18739
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         68.246
_diffrn_reflns_theta_min         3.975
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_exptl_absorpt_coefficient_mu    20.712
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408.00
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.15
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
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_refine_ls_number_reflns         2616
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0508P)^2^+2.9205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2544
_reflns_number_total             2616
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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_cod_depositor_comments
'Adding full bibliography for 7157543--7157545.cif.'
_cod_database_code               7157545
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