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_4511874
_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         'C17 H16.96'
_chemical_formula_sum            'C17 H18'
_chemical_formula_weight         222.31
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.3369(12)
_cell_length_b                   7.4739(6)
_cell_length_c                   22.5773(17)
_cell_measurement_reflns_used    4184
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.744
_cell_measurement_theta_min      2.494
_cell_volume                     2756.7(4)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_collection       'SMART v5.054 (Bruker, 1998)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_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  0.0412
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33183
_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         27.485
_diffrn_reflns_theta_min         1.804
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.865508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker,200?) was used for absorption correction. R(int) was 0.0996 before and 0.0344 after correction. The Ratio of minimum to maximum transmission is 0.8655. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0434P)^2^+1.6224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1680
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2128
_reflns_number_total             3160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500962y_si_001.cif
_cod_data_source_block           246MeESTrt
_cod_depositor_comments
'Adding full bibliography for 4511872--4511883.cif.'
_cod_database_code               4511874
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H,H,H) groups
2. Restrained distances
 C7-C14 \\sim C7'-C14'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim C14 \\sim C7' \\sim C14': within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
4. Others
 Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(2)
 Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(3)
 Sof(C7')=Sof(H7')=Sof(C14')=Sof(H14')=1-FVAR(4)
 Sof(C7)=Sof(H7)=Sof(C14)=Sof(H14)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C7'(H7'), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16(H16D,H16E,
 H16F), C17(H17A,H17B,H17C), C17(H17D,H17E,H17F)
;
_shelx_res_checksum              80816
_shelx_hkl_checksum              13370
_olex2_submission_special_instructions 'No special instructions were received'