U-Shaped Helical Azaarenes: Synthesis, Structures, and Properties.
Zhao, Kexiang; Long, Guankui; Liu, Wenbo; Li, Dong-Sheng; Gao, Weibo; Zhang, Qichun; The Journal of organic chemistry 85 (2020) 291–295; doi:10.1021/acs.joc.9b02895

data_4037630
_publ_section_title
;
 U-Shaped Helical Azaarenes: Synthesis, Structures, and Properties.
;
_journal_issue                   1
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              291
_journal_page_last               295
_journal_paper_doi               10.1021/acs.joc.9b02895
_journal_volume                  85
_journal_year                    2020
_chemical_formula_sum            'C70 H94 N4 Si4'
_chemical_formula_weight         1103.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_cell_angle_alpha                90
_cell_angle_beta                 93.470(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4305(9)
_cell_length_b                   25.215(2)
_cell_length_c                   21.1193(19)
_cell_measurement_reflns_used    5181
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.4529
_cell_measurement_theta_min      2.4588
_cell_volume                     6607.4(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Photon II CPADs detector'
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_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.94
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_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.132
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_max          0.240
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15736
_refine_ls_number_restraints     713
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+4.2094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2565
_reflns_number_gt                7723
_reflns_number_total             15736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b02895_si_002.cif
_cod_data_source_block           zqc107m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4037628--4037630.cif.
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_cod_database_code               4037630
_shelx_res_checksum              88284
_shelx_hkl_checksum              10985