1,4-Naphthalenediyl-Bridged Molecular Gyrotops: Rotation of the Rotor and Fluorescence in Solution.
Nishiyama, Yohei; Inagaki, Yusuke; Yamaguchi, Kentaro; Setaka, Wataru; The Journal of organic chemistry 80 (2015) 9959–9966; doi:10.1021/acs.joc.5b01489

data_4031533
_publ_section_title
;
 1,4-Naphthalenediyl-Bridged Molecular Gyrotops: Rotation of the Rotor and
 Fluorescence in Solution.
;
_journal_issue                   20
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9959
_journal_page_last               9966
_journal_paper_doi               10.1021/acs.joc.5b01489
_journal_volume                  80
_journal_year                    2015
_chemical_formula_moiety         'C55 H96 Si2'
_chemical_formula_sum            'C55 H96 Si2'
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_chemical_melting_point          373.8(6)
_chemical_name_common            C15Npcage
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.008(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.779(6)
_cell_length_b                   12.654(3)
_cell_length_c                   18.025(5)
_cell_measurement_reflns_used    9116
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.13
_cell_volume                     5196(2)
_computing_cell_refinement       'SMART Bruker'
_computing_data_collection       'SMART Bruker'
_computing_data_reduction        'SAINT Bruker'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART APEX Bruker'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9900
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  Bruker'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.40
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_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.1058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1557P)^2^+4.7028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2935
_reflns_number_gt                6111
_reflns_number_total             9116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01489_si_002.cif
_cod_data_source_block           C15Npcage
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '100.1-101.3 degC' was changed to
'373.8(6)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031533--4031534.cif.
;
_cod_original_cell_volume        5195(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4031533