What Molecules Are Likely or Unlikely To Undergo Pedal Motions in Crystals?
Harada, Jun; Ogawa, Keiichiro; Crystal Growth & Design 14 (2014) 5182–; doi:10.1021/cg500962y

data_4511876
_publ_section_title
;
 What Molecules Are Likely or Unlikely To Undergo Pedal Motions in
 Crystals?
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; 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
_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                 97.286(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5992(6)
_cell_length_b                   6.5465(4)
_cell_length_c                   10.7201(6)
_cell_measurement_reflns_used    3442
_cell_measurement_temperature    300
_cell_measurement_theta_max      26.922
_cell_measurement_theta_min      2.546
_cell_volume                     737.84(7)
_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      300
_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       \w_scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0091
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9429
_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         27.529
_diffrn_reflns_theta_min         2.546
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.073
_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   0.973607
_exptl_transmission_factor_min   0.882674
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.05(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1701
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0681
_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/[\s^2^(Fo^2^)+(0.1590P)^2^+0.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2382
_refine_ls_wR_factor_ref         0.2559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1287
_reflns_number_total             1701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500962y_si_001.cif
_cod_data_source_block           2266MeDPErt
_cod_depositor_comments
'Adding full bibliography for 4511872--4511883.cif.'
_cod_database_code               4511876
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.087) H4(0.115) H5(0.09) H7A(0.064) H7B(0.064) H8A(0.138)
 H8B(0.138) H8C(0.138) H9A(0.102) H9B(0.102) H9C(0.102) H3'(0.08) H4'(0.08)
 H5'(0.074) H71'(0.061) H72'(0.061) H81'(0.133) H82'(0.133) H83'(0.133)
 H91'(0.12) H92'(0.12) H93'(0.12)
 Fixed X: H3(0.4471) H4(0.5891) H5(0.6884) H7A(0.3735) H7B(0.4739) H8A(0.3321)
 H8B(0.373) H8C(0.2701) H9A(0.6371) H9B(0.6563) H9C(0.7592) H3'(0.4673)
 H4'(0.616) H5'(0.7105) H71'(0.6336) H72'(0.5382) H81'(0.3915) H82'(0.4408)
 H83'(0.3191) H91'(0.6785) H92'(0.6895) H93'(0.7922)
 Fixed Y: H3(0.3024) H4(0.0394) H5(-0.0488) H7A(0.4348) H7B(0.3037)
 H8A(0.5809) H8B(0.6304) H8C(0.4623) H9A(0.1807) H9B(-0.0415) H9C(0.1264)
 H3'(0.3035) H4'(0.0528) H5'(-0.0284) H71'(0.5186) H72'(0.653) H81'(0.6531)
 H82'(0.6878) H83'(0.5547) H91'(0.2135) H92'(-0.0125) H93'(0.149)
 Fixed Z: H3(0.9283) H4(0.9409) H5(0.7704) H7A(0.5069) H7B(0.447) H8A(0.6576)
 H8B(0.8001) H8C(0.7614) H9A(0.4703) H9B(0.5238) H9C(0.5629) H3'(0.9358)
 H4'(0.9444) H5'(0.7701) H71'(0.5253) H72'(0.5899) H81'(0.6802) H82'(0.8228)
 H83'(0.784) H91'(0.4783) H92'(0.5269) H93'(0.5786)
;
_shelx_res_checksum              1167
_shelx_hkl_checksum              76152
_olex2_submission_special_instructions 'No special instructions were received'