#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:28:49 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179665 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/18/4511877.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_4511877
loop_
_publ_author_name
'Harada, Jun'
'Ogawa, Keiichiro'
_publ_section_title
;
 What Molecules Are Likely or Unlikely To Undergo Pedal Motions in
 Crystals?
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5182
_journal_paper_doi               10.1021/cg500962y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C18 H22'
_chemical_formula_sum            'C18 H22'
_chemical_formula_weight         238.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.23 svn.r2946 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.340(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4841(2)
_cell_length_b                   6.5711(1)
_cell_length_c                   10.3523(2)
_cell_measurement_reflns_used    6634
_cell_measurement_temperature    90
_cell_measurement_theta_max      42.034
_cell_measurement_theta_min      2.603
_cell_volume                     707.35(2)
_computing_cell_refinement       'SAINT v6.02A (Bruker, 2001)'
_computing_data_collection       'SMART v5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT v6.02A (Bruker, 2001)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0071
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19460
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         2.604
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   0.979004
_exptl_transmission_factor_min   0.897124
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.138
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0405
_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)+(0.0683P)²+0.1693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1871
_reflns_number_total             2078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg500962y_si_001.cif
_cod_data_source_block           2266MeDPE90K
_cod_depositor_comments
'Adding full bibliography for 4511872--4511883.cif.'
_cod_database_code               4511877
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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   0.985
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.022) H4(0.025) H5(0.023) H7A(0.018) H7B(0.018) H8A(0.036)
 H8B(0.036) H8C(0.036) H9A(0.029) H9B(0.029) H9C(0.029)
 Fixed X: H3(0.4558) H4(0.6149) H5(0.7109) H7A(0.3697) H7B(0.4703) H8A(0.3253)
 H8B(0.2726) H8C(0.3807) H9A(0.7391) H9B(0.7174) H9C(0.612)
 Fixed Y: H3(0.3174) H4(0.0662) H5(-0.0271) H7A(0.4389) H7B(0.3015)
 H8A(0.5544) H8B(0.4848) H8C(0.6574) H9A(-0.0024) H9B(0.2215) H9C(0.0482)
 Fixed Z: H3(0.9522) H4(0.97) H5(0.787) H7A(0.51) H7B(0.4452) H8A(0.8383)
 H8B(0.6932) H8C(0.7169) H9A(0.5717) H9B(0.512) H9C(0.4741)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.50744(7) 0.31000(11) 0.64580(7) 0.01447(17) Uani 1 1 d .
C2 C 0.45201(7) 0.36941(12) 0.75716(7) 0.01654(17) Uani 1 1 d .
C3 C 0.49333(7) 0.27770(13) 0.87726(7) 0.01862(18) Uani 1 1 d .
H3 H 0.4558 0.3174 0.9522 0.022 Uiso 1 1 calc R
C4 C 0.58864(8) 0.12916(13) 0.88835(8) 0.02050(19) Uani 1 1 d .
H4 H 0.6149 0.0662 0.9700 0.025 Uiso 1 1 calc R
C5 C 0.64521(8) 0.07340(12) 0.77922(8) 0.01885(18) Uani 1 1 d .
H5 H 0.7109 -0.0271 0.7870 0.023 Uiso 1 1 calc R
C6 C 0.60661(7) 0.16338(11) 0.65816(7) 0.01536(17) Uani 1 1 d .
C7 C 0.46191(7) 0.40359(11) 0.51396(7) 0.01526(17) Uani 1 1 d .
H7A H 0.3697 0.4389 0.5100 0.018 Uiso 1 1 calc R
H7B H 0.4703 0.3015 0.4452 0.018 Uiso 1 1 calc R
C8 C 0.34852(8) 0.53072(14) 0.75084(8) 0.0238(2) Uani 1 1 d .
H8A H 0.3253 0.5544 0.8383 0.036 Uiso 1 1 calc GR
H8B H 0.2726 0.4848 0.6932 0.036 Uiso 1 1 calc GR
H8C H 0.3807 0.6574 0.7169 0.036 Uiso 1 1 calc GR
C9 C 0.67477(8) 0.10230(12) 0.54396(8) 0.01912(18) Uani 1 1 d .
H9A H 0.7391 -0.0024 0.5717 0.029 Uiso 1 1 calc GR
H9B H 0.7174 0.2215 0.5120 0.029 Uiso 1 1 calc GR
H9C H 0.6120 0.0482 0.4741 0.029 Uiso 1 1 calc GR
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 C6 119.37(7) . .
C2 C1 C7 120.51(6) . .
C6 C1 C7 120.11(6) . .
C1 C2 C8 121.79(7) . .
C3 C2 C1 119.58(7) . .
C3 C2 C8 118.63(7) . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.86(7) . .
C4 C3 H3 119.6 . .
C3 C4 H4 120.2 . .
C5 C4 C3 119.63(7) . .
C5 C4 H4 120.2 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.81(7) . .
C6 C5 H5 119.6 . .
C1 C6 C9 121.79(7) . .
C5 C6 C1 119.71(7) . .
C5 C6 C9 118.50(7) . .
C1 C7 C7 112.95(7) . 3_666
C1 C7 H7A 109.0 . .
C1 C7 H7B 109.0 . .
C7 C7 H7A 109.0 3_666 .
C7 C7 H7B 109.0 3_666 .
H7A C7 H7B 107.8 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.4108(10) .
C1 C6 1.4112(10) .
C1 C7 1.5174(10) .
C2 C3 1.3997(10) .
C2 C8 1.5122(11) .
C3 H3 0.9500 .
C3 C4 1.3911(11) .
C4 H4 0.9500 .
C4 C5 1.3905(11) .
C5 H5 0.9500 .
C5 C6 1.3980(10) .
C6 C9 1.5117(10) .
C7 C7 1.5446(14) 3_666
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
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_4
C1 C2 C3 C4 0.20(12) .
C2 C1 C6 C5 2.42(11) .
C2 C1 C6 C9 -176.52(7) .
C2 C1 C7 C7 90.35(10) 3_666
C2 C3 C4 C5 1.11(12) .
C3 C4 C5 C6 -0.63(12) .
C4 C5 C6 C1 -1.13(12) .
C4 C5 C6 C9 177.84(7) .
C6 C1 C2 C3 -1.96(11) .
C6 C1 C2 C8 177.97(7) .
C6 C1 C7 C7 -89.19(10) 3_666
C7 C1 C2 C3 178.50(7) .
C7 C1 C2 C8 -1.57(11) .
C7 C1 C6 C5 -178.04(7) .
C7 C1 C6 C9 3.02(11) .
C8 C2 C3 C4 -179.73(8) .
