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_4511877
_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                 97.340(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       '\w 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/[\s^2^(Fo^2^)+(0.0683P)^2^+0.1693P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelxl_version_number           2013-4
_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)
;
_shelx_res_checksum              14041
_shelx_hkl_checksum              66150
_olex2_submission_special_instructions 'No special instructions were received'