Synthesis and Solid-State Rotational Dynamics of Molecular Gyroscopes with a Robust and Low Density Structure Built with a Phenylene Rotator and a Tri(meta-terphenyl)methyl Stator
O’Brien, Zachary J.; Natarajan, Arunkumar; Khan, Saeed; Garcia-Garibay, Miguel A.; Crystal Growth & Design 11 (2011) 2654–; doi:10.1021/cg200373g

data_4500860
_publ_section_title
;
 Synthesis and Solid-State Rotational Dynamics of Molecular Gyroscopes
 with a Robust and Low Density Structure Built with a Phenylene Rotator
 and a Tri(meta-terphenyl)methyl Stator
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2654
_journal_paper_doi               10.1021/cg200373g
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C120 H82, 2(C4 H8 O2)'
_chemical_formula_sum            'C128 H98 O4'
_chemical_formula_weight         1700.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.694(2)
_cell_angle_beta                 92.651(2)
_cell_angle_gamma                104.983(1)
_cell_formula_units_Z            2
_cell_length_a                   11.226(2)
_cell_length_b                   21.458(4)
_cell_length_c                   22.428(4)
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.74
_cell_volume                     4956.4(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43056
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9933
_exptl_absorpt_correction_T_min  0.9108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         22754
_refine_ls_number_restraints     738
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^+0.8399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                13637
_reflns_number_total             22754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200373g_si_002.cif
_cod_data_source_block           gg1907s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500860