Synchronized motion and electron transfer of a redox-active rotor.
Kume, Shoko; Nishihara, Hiroshi; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2299–2305; doi:10.1039/c0dt01084g

data_7014710
_publ_section_title
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 Synchronized motion and electron transfer of a redox-active rotor.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2299
_journal_page_last               2305
_journal_paper_doi               10.1039/c0dt01084g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C66 H48 B Cl2 Cu F4 Fe N5'
_chemical_formula_weight         1188.19
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-08-14T20:58:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.368(5)
_cell_angle_beta                 88.056(5)
_cell_angle_gamma                75.878(5)
_cell_formula_units_Z            2
_cell_length_a                   11.667(5)
_cell_length_b                   14.676(5)
_cell_length_c                   16.178(5)
_cell_measurement_temperature    113
_cell_volume                     2668.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20915
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.7926
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.884
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11637
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1499P)^2^+1.7782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                7127
_reflns_number_total             11637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01084G.TXT
_cod_data_source_block           100124cu(anth)(olefc)pxy2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014710