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_7014709
_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            'C157 H112 B2 Cl2 Cu2 F8 Fe2 N10'
_chemical_formula_weight         2621.87
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2010-08-14T14:26:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.434(5)
_cell_angle_beta                 91.680(5)
_cell_angle_gamma                90.049(5)
_cell_formula_units_Z            2
_cell_length_a                   13.539(5)
_cell_length_b                   19.954(5)
_cell_length_c                   24.387(5)
_cell_measurement_reflns_used    14489
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0103
_cell_volume                     6316(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49331
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2700
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.017
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1693
_refine_ls_number_reflns         27467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_gt           0.1253
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0904P)^2^+24.7622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3105
_reflns_number_gt                16162
_reflns_number_total             27467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01084G.TXT
_cod_data_source_block           0908256ptoldcmpxy
_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               7014709