Adaptation toward Restricted Conformational Dynamics: From the Series of Neutral Molecular Rotors
Rajakannu, Palanisamy; Shankar, Bhaskaran; Yadav, Anju; Shanmugam, Ramasamy; Gupta, Deepak; Hussain, Firasat; Chang, Che-Hao; Sathiyendiran, Malaichamy; Lu, Kuang-Lieh; Organometallics 30 (2011) 3168–; doi:10.1021/om200269z

data_4064686
_publ_section_title
;
 Adaptation toward Restricted Conformational Dynamics: From the Series of
 Neutral Molecular Rotors
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3168
_journal_paper_doi               10.1021/om200269z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C71 H70 N4 O10 Re2'
_chemical_formula_weight         1511.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7355(8)
_cell_length_b                   19.0723(11)
_cell_length_c                   26.3039(8)
_cell_measurement_reflns_used    23660
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.4788
_cell_measurement_theta_min      2.4532
_cell_volume                     6477.3(6)
_computing_cell_refinement       'CrysAlis Pro (Oxford, 2010)'
_computing_data_collection       'CrysAlis Pro (Oxford, 2010)'
_computing_data_reduction        'CrysAlis Pro (Oxford, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63460
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.834
_refine_diff_density_min         -4.881
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         12237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+115.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1985
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                9777
_reflns_number_total             12237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200269z_si_002.cif
_cod_data_source_block           fh140810
_cod_original_cell_volume        6477.3(5)
_cod_original_sg_symbol_H-M      'P  21/c '
_cod_database_code               4064686