Regiocontrolled synthesis and optical resolution of mono-, di-, and trisubstituted tribenzotriquinacene derivatives: key building blocks for further assembly into molecular squares and cubes.
Xu, Wen-Rong; Chow, Hak-Fun; Cao, Xiao-Ping; Kuck, Dietmar; The Journal of organic chemistry 79 (2014) 9335–9346; doi:10.1021/jo501904y

data_4029958
_publ_section_title
;
 Regiocontrolled synthesis and optical resolution of mono-, di-, and
 trisubstituted tribenzotriquinacene derivatives: key building blocks for
 further assembly into molecular squares and cubes.
;
_journal_issue                   19
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9335
_journal_page_last               9346
_journal_paper_doi               10.1021/jo501904y
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C28 H26 Cl3 I O'
_chemical_formula_weight         611.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
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_cell_angle_gamma                90.00
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_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22022
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
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_exptl_absorpt_correction_T_max  0.7379
_exptl_absorpt_correction_T_min  0.3527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0071(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         4865
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+3.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                4413
_reflns_number_total             4865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo501904y_si_002.cif
_cod_data_source_block           xuwr3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029957--4029958.cif.
;
_cod_original_cell_volume        2683.1(5)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4029958