Helical Folding of Meta-Connected Aromatic Oligoureas.
Hu, Ting; Connor, Alan L.; Miller, Daniel P.; Wang, Xiao; Pei, Qiang; Liu, Rui; He, Lan; Zheng, Chong; Zurek, Eva; Lu, Zhong-Lin; Gong, Bing; Organic letters 19 (2017) 2666–2669; doi:10.1021/acs.orglett.7b01005

data_1545992
_publ_section_title
;
 Helical Folding of Meta-Connected Aromatic Oligoureas.
;
_journal_issue                   10
_journal_name_full               'Organic letters'
_journal_page_first              2666
_journal_page_last               2669
_journal_paper_doi               10.1021/acs.orglett.7b01005
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C46 H70 N6 O17'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 101.236(5)
_cell_angle_gamma                97.554(5)
_cell_formula_units_Z            2
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_cell_length_b                   14.240(4)
_cell_length_c                   17.345(5)
_cell_measurement_reflns_used    657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      1
_cell_volume                     2543.5(13)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD  PLATFORM'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        25.00
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_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.103
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_exptl_absorpt_correction_T_min  0.1584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8787
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_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1101
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+3.2429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b01005_si_003.cif
_cod_data_source_block           bg118a
_cod_depositor_comments
'Adding full bibliography for 1545991--1545992.cif.'
_cod_original_cell_volume        2543.4(13)
_cod_database_code               1545992