Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball Bearings
Adriana Iordache; Mircea Oltean; Anne Milet; Fabrice Thomas; Benoît Baptiste; Eric Saint-Aman; Christophe Bucher; Journal of the American Chemical Society 134 (2012) 2653–2671; doi:10.1021/ja209766e

data_4117429
_publ_section_title
;
 Redox Control of Rotary Motions in Ferrocene-Based Elemental Ball
 Bearings
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2653
_journal_page_last               2671
_journal_paper_doi               10.1021/ja209766e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'0.5(C2 H3 N), 2(I), 0.75(H2 O), C18 H19 N2, 0.5(Fe)'
_chemical_formula_sum            'C19 H22 Fe0.5 I2 N2.5 O0.75'
_chemical_formula_weight         579.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-09-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.08.18 svn.r1932, GUI svn.r3819)
;
_cell_angle_alpha                101.20(3)
_cell_angle_beta                 92.25(3)
_cell_angle_gamma                95.77(3)
_cell_formula_units_Z            4
_cell_length_a                   10.448(2)
_cell_length_b                   13.901(3)
_cell_length_c                   15.153(3)
_cell_measurement_reflns_used    43
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.4
_cell_measurement_theta_min      3.2
_cell_volume                     2144.0(8)
_computing_data_reduction        EVALCCD
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker kappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40375
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.37
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    3.267
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.598156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1445 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.5982.
The \l/2 correction factor is 0.00.
{Info from C:\Documents and Settings\baptiste\Bureau\Shelx97\CIRE\C_Bucher
\CBAI3x43081129\enregistrement3\Sadabs\sad.abs}
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.979
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9782
_refine_ls_number_restraints     381
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0000P)^2^+91.7094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2206
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                7684
_reflns_number_total             9782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209766e_si_005.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        2144.0(7)
_cod_original_formula_sum        'C19 H22 Fe0.50 I2 N2.50 O0.75'
_cod_database_code               4117429