#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/10/4031077.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_4031077
loop_
_publ_author_name
'Kaleta, Jiří'
'Dron, Paul I.'
'Zhao, Ke'
'Shen, Yongqiang'
'Císařová, Ivana'
'Rogers, Charles T.'
'Michl, Josef'
_publ_section_title
;
 Arrays of Molecular Rotors with Triptycene Stoppers: Surface Inclusion in
 Hexagonal Tris(o-phenylenedioxy)cyclotriphosphazene.
;
_journal_issue                   12
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6173
_journal_page_last               6192
_journal_paper_doi               10.1021/acs.joc.5b00661
_journal_volume                  80
_journal_year                    2015
_chemical_compound_source        'synthesized by Dr. Jiri Kaleta'
_chemical_formula_moiety         'C28 H14'
_chemical_formula_sum            'C28 H14'
_chemical_formula_weight         350.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.365(3)
_cell_length_b                   14.272(3)
_cell_length_c                   16.775(3)
_cell_measurement_reflns_used    11283
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.9
_cell_volume                     3678.6(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12476
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+1.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                2941
_reflns_number_total             3227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b00661_si_004.cif
_cod_data_source_block           JK396
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4031076--4031079.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4031077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.18292(13) 0.80756(14) 0.52174(12) 0.0295(5) Uani 1 1 d .
C2 C 0.27428(13) 0.84304(15) 0.54480(11) 0.0299(5) Uani 1 1 d .
C3 C 0.35231(14) 0.80482(16) 0.52068(13) 0.0364(5) Uani 1 1 d .
H3A H 0.3532 0.7507 0.4877 0.044 Uiso 1 1 calc R
C4 C 0.42988(15) 0.84626(18) 0.54503(14) 0.0424(6) Uani 1 1 d .
H4A H 0.4839 0.8198 0.5292 0.051 Uiso 1 1 calc R
C5 C 0.42879(15) 0.92619(18) 0.59234(14) 0.0414(6) Uani 1 1 d .
H5A H 0.4820 0.9546 0.6082 0.050 Uiso 1 1 calc R
C6 C 0.34954(14) 0.96476(16) 0.61664(12) 0.0360(5) Uani 1 1 d .
H6A H 0.3485 1.0186 0.6499 0.043 Uiso 1 1 calc R
C7 C 0.27288(13) 0.92386(15) 0.59179(11) 0.0309(5) Uani 1 1 d .
C8 C 0.18047(13) 0.96048(14) 0.60834(11) 0.0288(5) Uani 1 1 d .
C9 C 0.13164(13) 0.87854(14) 0.64705(12) 0.0285(5) Uani 1 1 d .
C10 C 0.13230(13) 0.79721(14) 0.60066(11) 0.0283(4) Uani 1 1 d .
C11 C 0.08832(13) 0.71799(15) 0.62589(12) 0.0324(5) Uani 1 1 d .
H11A H 0.0884 0.6629 0.5941 0.039 Uiso 1 1 calc R
C12 C 0.04402(14) 0.71964(16) 0.69819(12) 0.0356(5) Uani 1 1 d .
H12A H 0.0132 0.6657 0.7157 0.043 Uiso 1 1 calc R
C13 C 0.04474(14) 0.79976(15) 0.74474(12) 0.0347(5) Uani 1 1 d .
H13A H 0.0150 0.8002 0.7944 0.042 Uiso 1 1 calc R
C14 C 0.08865(13) 0.87960(15) 0.71951(11) 0.0322(5) Uani 1 1 d .
H14A H 0.0891 0.9344 0.7517 0.039 Uiso 1 1 calc R
C15 C 0.14108(13) 0.89135(14) 0.47888(11) 0.0283(4) Uani 1 1 d .
C16 C 0.11009(14) 0.89203(15) 0.40132(12) 0.0332(5) Uani 1 1 d .
H16A H 0.1111 0.8367 0.3698 0.040 Uiso 1 1 calc R
C17 C 0.07735(14) 0.97559(15) 0.37043(12) 0.0347(5) Uani 1 1 d .
H17A H 0.0564 0.9773 0.3172 0.042 Uiso 1 1 calc R
C18 C 0.07500(13) 1.05634(16) 0.41642(12) 0.0333(5) Uani 1 1 d .
H18A H 0.0526 1.1128 0.3946 0.040 Uiso 1 1 calc R
C19 C 0.10541(13) 1.05469(15) 0.49453(12) 0.0305(5) Uani 1 1 d .
H19A H 0.1029 1.1095 0.5266 0.037 Uiso 1 1 calc R
C20 C 0.13926(12) 0.97250(14) 0.52503(11) 0.0279(4) Uani 1 1 d .
C21 C 0.18383(13) 0.72027(15) 0.47627(12) 0.0318(5) Uani 1 1 d .
C22 C 0.18270(13) 0.64496(15) 0.44406(12) 0.0308(5) Uani 1 1 d .
C23 C 0.18183(14) 0.55787(16) 0.40919(12) 0.0330(5) Uani 1 1 d .
C24 C 0.18150(16) 0.48159(17) 0.38004(13) 0.0430(6) Uani 1 1 d .
H24 H 0.1812 0.4209 0.3568 0.052 Uiso 1 1 calc R
C25 C 0.18038(13) 1.04746(15) 0.65476(12) 0.0312(5) Uani 1 1 d .
C26 C 0.18413(14) 1.12031(15) 0.69030(12) 0.0333(5) Uani 1 1 d .
C27 C 0.19028(14) 1.20349(15) 0.73230(12) 0.0354(5) Uani 1 1 d .
C28 C 0.19625(16) 1.27382(18) 0.76926(14) 0.0446(6) Uani 1 1 d .
H28 H 0.2011 1.3303 0.7989 0.054 Uiso 1 1 calc R
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
C21 C1 C15 115.06(16)
C21 C1 C2 113.73(17)
C15 C1 C2 104.04(16)
C21 C1 C10 111.80(17)
C15 C1 C10 105.38(16)
C2 C1 C10 105.98(15)
C3 C2 C7 120.39(19)
C3 C2 C1 126.05(19)
C7 C2 C1 113.49(17)
C2 C3 C4 119.4(2)
C5 C4 C3 120.4(2)
C4 C5 C6 120.0(2)
C7 C6 C5 119.3(2)
C6 C7 C2 120.44(19)
C6 C7 C8 126.16(19)
C2 C7 C8 113.37(17)
C25 C8 C9 114.86(16)
C25 C8 C7 112.63(17)
C9 C8 C7 105.60(16)
C25 C8 C20 112.74(16)
C9 C8 C20 105.50(16)
C7 C8 C20 104.66(15)
C14 C9 C10 120.12(19)
C14 C9 C8 126.67(19)
C10 C9 C8 113.20(17)
C11 C10 C9 120.32(18)
C11 C10 C1 125.95(18)
C9 C10 C1 113.70(17)
C10 C11 C12 119.5(2)
C13 C12 C11 120.1(2)
C12 C13 C14 120.60(19)
C9 C14 C13 119.4(2)
C16 C15 C20 120.60(19)
C16 C15 C1 126.06(18)
C20 C15 C1 113.29(17)
C15 C16 C17 118.62(19)
C18 C17 C16 120.88(18)
C17 C18 C19 120.07(19)
C20 C19 C18 119.3(2)
C19 C20 C15 120.50(18)
C19 C20 C8 125.74(18)
C15 C20 C8 113.73(17)
C22 C21 C1 175.0(2)
C21 C22 C23 178.5(2)
C24 C23 C22 178.9(2)
C26 C25 C8 176.4(2)
C25 C26 C27 178.6(2)
C28 C27 C26 178.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C21 1.461(3)
C1 C15 1.536(3)
C1 C2 1.542(3)
C1 C10 1.543(3)
C2 C3 1.378(3)
C2 C7 1.397(3)
C3 C4 1.392(3)
C4 C5 1.390(4)
C5 C6 1.397(3)
C6 C7 1.379(3)
C7 C8 1.538(3)
C8 C25 1.465(3)
C8 C9 1.534(3)
C8 C20 1.544(3)
C9 C14 1.383(3)
C9 C10 1.398(3)
C10 C11 1.383(3)
C11 C12 1.391(3)
C12 C13 1.385(3)
C13 C14 1.390(3)
C15 C16 1.385(3)
C15 C20 1.393(3)
C16 C17 1.394(3)
C17 C18 1.387(3)
C18 C19 1.391(3)
C19 C20 1.381(3)
C21 C22 1.203(3)
C22 C23 1.374(3)
C23 C24 1.193(3)
C25 C26 1.200(3)
C26 C27 1.384(3)
C27 C28 1.183(3)
