Phosphine oxide functional group based three-station molecular shuttle
Liu, Li; Liu, Yuanyuan; Liu, Pingying; Wu, Jie; Guan, Yangfan; Hu, Xiaoyu; Lin, Chen; Yang, Yang; Sun, Xiaoqiang; Ma, Jing; Wang, Leyong; Chemical Science 4 (2013) 1701–; doi:10.1039/c3sc22048f

data_1514428
_publ_section_title
;
 Phosphine oxide functional group based three-station molecular shuttle
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1701
_journal_paper_doi               10.1039/c3sc22048f
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C66 H74 F6 N6 O10 P2'
_chemical_formula_weight         1287.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                68.0740(10)
_cell_angle_beta                 65.602(2)
_cell_angle_gamma                86.2270(10)
_cell_formula_units_Z            2
_cell_length_a                   14.9639(11)
_cell_length_b                   16.2074(10)
_cell_length_c                   16.6904(12)
_cell_measurement_temperature    291(2)
_cell_volume                     3400.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            37275
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9619
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         13369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.5500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                8816
_reflns_number_total             13369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc22048f.txt
_cod_data_source_block           120831a
_cod_database_code               1514428