A five-component nanorotor with speed regulation
Soumen K. Samanta; Jan W. Bats; Michael Schmittel; Chem.Commun. 50 (2014) 2364–; doi:10.1039/c3cc49476d

data_7112012
_publ_section_title
;
 A five-component nanorotor with speed regulation
;
_journal_name_full               Chem.Commun.
_journal_page_first              2364
_journal_paper_doi               10.1039/c3cc49476d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C74 H68 Cu2 I2 N6 , 2(P F6)'
_chemical_formula_sum            'C74 H68 Cu2 F12 I2 N6 P2'
_chemical_formula_weight         1712.16
_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                107.8770(10)
_cell_angle_beta                 106.8250(10)
_cell_angle_gamma                101.5750(10)
_cell_formula_units_Z            1
_cell_length_a                   11.4761(6)
_cell_length_b                   12.0349(6)
_cell_length_c                   14.8885(7)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1776.14(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1600
_diffrn_standards_number         431
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+1P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                4959
_reflns_number_total             6778
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3cc49476d.txt
_cod_data_source_block           samanta4
_cod_database_code               7112012