#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:40:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180272 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/58/7115800.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115800
loop_
_publ_author_name
'Yuanjing Cai'
'Kerim Samedov'
'Haley Albright'
'Brian S. Dolinar'
'Ilia A. Guzei'
'Rongrong Hu'
'Chaocan Zhang'
'Ben Zhong Tang'
'Robert West'
_publ_section_title
;
 High solid-state fluorescence in ring-shaped AEE-active tetraphenylsilole
 derivatives
;
_journal_name_full               Chem.Commun.
_journal_page_first              12714
_journal_paper_doi               10.1039/C4cc06203E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C28 H22'
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.45
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.090(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.860(3)
_cell_length_b                   5.7022(19)
_cell_length_c                   22.413(8)
_cell_measurement_reflns_used    9250
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.66
_cell_volume                     978.4(6)
_computing_cell_refinement       'SAINT+ Ver. 7.68A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 Ver. 2012.14-3 (Bruker-AXS, 2012)'
_computing_data_reduction        'SAINT+ Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.5\ ω and 0.5\ φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24189
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.761
_diffrn_reflns_theta_min         1.866
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1408 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.9266.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0692P)²+0.4571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             3331
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc06203e2.cif
_cod_data_source_block           S2
_cod_original_cell_volume        978.5(6)
_cod_database_code               7115800
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.60003(12) 0.80334(17) 0.35560(4) 0.01504(18) Uani 1 1 d . .
H1 H 0.5292 0.6686 0.3440 0.018 Uiso 1 1 calc R U
C2 C 0.63101(13) 0.95573(18) 0.31084(4) 0.01715(19) Uani 1 1 d . .
H2 H 0.5804 0.9247 0.2689 0.021 Uiso 1 1 calc R U
C3 C 0.73528(13) 1.15327(18) 0.32674(5) 0.0182(2) Uani 1 1 d . .
H3 H 0.7538 1.2584 0.2959 0.022 Uiso 1 1 calc R U
C4 C 0.81216(13) 1.19578(18) 0.38800(5) 0.01838(19) Uani 1 1 d . .
H4 H 0.8850 1.3290 0.3992 0.022 Uiso 1 1 calc R U
C5 C 0.78213(12) 1.04283(17) 0.43283(4) 0.01581(18) Uani 1 1 d . .
H5 H 0.8370 1.0715 0.4745 0.019 Uiso 1 1 calc R U
C6 C 0.67240(12) 0.84672(16) 0.41792(4) 0.01310(17) Uani 1 1 d . .
C7 C 0.64177(12) 0.70349(16) 0.46911(4) 0.01375(18) Uani 1 1 d . .
H7 H 0.7312 0.7102 0.5056 0.017 Uiso 1 1 calc R U
C8 C 0.50416(11) 0.56332(15) 0.47171(4) 0.01201(17) Uani 1 1 d . .
C9 C 0.35560(11) 0.53432(15) 0.41745(4) 0.01157(17) Uani 1 1 d . .
C10 C 0.34498(12) 0.33450(16) 0.38080(4) 0.01357(17) Uani 1 1 d . .
H10 H 0.4262 0.2103 0.3926 0.016 Uiso 1 1 calc R U
C11 C 0.21605(13) 0.31645(17) 0.32707(4) 0.01651(19) Uani 1 1 d . .
H11 H 0.2111 0.1817 0.3018 0.020 Uiso 1 1 calc R U
C12 C 0.09432(12) 0.49543(19) 0.31026(4) 0.0181(2) Uani 1 1 d . .
H12 H 0.0077 0.4843 0.2732 0.022 Uiso 1 1 calc R U
C13 C 0.09953(13) 0.69066(18) 0.34780(5) 0.01768(19) Uani 1 1 d . .
H13 H 0.0140 0.8104 0.3371 0.021 Uiso 1 1 calc R U
C14 C 0.23049(12) 0.71038(17) 0.40114(4) 0.01481(18) Uani 1 1 d . .
H14 H 0.2345 0.8446 0.4265 0.018 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 H1 119.7 . .
C2 C1 C6 120.64(9) . .
C6 C1 H1 119.7 . .
C1 C2 H2 119.6 . .
C1 C2 C3 120.72(9) . .
C3 C2 H2 119.6 . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.55(9) . .
C4 C3 H3 120.2 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.82(9) . .
C5 C4 H4 120.1 . .
C4 C5 H5 119.2 . .
C4 C5 C6 121.50(9) . .
C6 C5 H5 119.2 . .
C1 C6 C5 117.70(8) . .
C1 C6 C7 125.18(8) . .
C5 C6 C7 117.12(8) . .
C6 C7 H7 115.4 . .
C8 C7 C6 129.27(8) . .
C8 C7 H7 115.4 . .
C7 C8 C8 121.12(10) . 3_666
C7 C8 C9 120.98(8) . .
C8 C8 C9 117.90(10) 3_666 .
C10 C9 C8 120.10(8) . .
C14 C9 C8 120.59(8) . .
C14 C9 C10 119.25(8) . .
C9 C10 H10 119.9 . .
C11 C10 C9 120.30(9) . .
C11 C10 H10 119.9 . .
C10 C11 H11 119.9 . .
C10 C11 C12 120.11(9) . .
C12 C11 H11 119.9 . .
C11 C12 H12 120.0 . .
C13 C12 C11 119.95(9) . .
C13 C12 H12 120.0 . .
C12 C13 H13 120.1 . .
C12 C13 C14 119.89(9) . .
C14 C13 H13 120.1 . .
C9 C14 H14 119.8 . .
C13 C14 C9 120.42(9) . .
C13 C14 H14 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9500 .
C1 C2 1.3898(13) .
C1 C6 1.4055(13) .
C2 H2 0.9500 .
C2 C3 1.3912(15) .
C3 H3 0.9500 .
C3 C4 1.3904(15) .
C4 H4 0.9500 .
C4 C5 1.3906(14) .
C5 H5 0.9500 .
C5 C6 1.4056(13) .
C6 C7 1.4720(13) .
C7 H7 0.9500 .
C7 C8 1.3567(13) .
C8 C8 1.4737(17) 3_666
C8 C9 1.4922(13) .
C9 C10 1.3961(13) .
C9 C14 1.3949(13) .
C10 H10 0.9500 .
C10 C11 1.3909(13) .
C11 H11 0.9500 .
C11 C12 1.3914(15) .
C12 H12 0.9500 .
C12 C13 1.3904(15) .
C13 H13 0.9500 .
C13 C14 1.3943(14) .
C14 H14 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 1.34(15) . .
C1 C6 C7 C8 -25.11(16) . .
C2 C1 C6 C5 -2.59(14) . .
C2 C1 C6 C7 177.07(9) . .
C2 C3 C4 C5 -0.97(15) . .
C3 C4 C5 C6 -1.23(15) . .
C4 C5 C6 C1 2.98(14) . .
C4 C5 C6 C7 -176.71(9) . .
C5 C6 C7 C8 154.55(10) . .
C6 C1 C2 C3 0.48(15) . .
C6 C7 C8 C8 -178.66(10) . 3_666
C6 C7 C8 C9 0.78(15) . .
C7 C8 C9 C10 100.84(11) . .
C7 C8 C9 C14 -76.24(12) . .
C8 C8 C9 C10 -79.71(13) 3_666 .
C8 C8 C9 C14 103.22(12) 3_666 .
C8 C9 C10 C11 -174.04(8) . .
C8 C9 C14 C13 175.06(8) . .
C9 C10 C11 C12 -1.46(14) . .
C10 C9 C14 C13 -2.04(14) . .
C10 C11 C12 C13 -1.21(15) . .
C11 C12 C13 C14 2.24(15) . .
C12 C13 C14 C9 -0.61(14) . .
C14 C9 C10 C11 3.07(14) . .
