Tuning-up and Driving a Redox-active Rotor
Shoko Kume; Hiroshi Nishihara; Chem.Commun. 47 (2011) 415–; doi:10.1039/c0cc02193h

data_7105777
_publ_section_title
;
 Tuning-up and Driving a Redox-active Rotor
;
_journal_name_full               Chem.Commun.
_journal_page_first              415
_journal_paper_doi               10.1039/c0cc02193h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C90 H69 B Cl2 Cu F4 Fe N5'
_chemical_formula_weight         1462.15
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2009-09-18T09:17:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                71.587(5)
_cell_angle_beta                 85.665(5)
_cell_angle_gamma                68.815(5)
_cell_formula_units_Z            2
_cell_length_a                   11.548(5)
_cell_length_b                   15.399(5)
_cell_length_c                   22.187(5)
_cell_measurement_reflns_used    9208
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5022
_cell_measurement_theta_min      3.0038
_cell_volume                     3487(2)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27757
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8995
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         15311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.095
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0997P)^2^+5.3712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.197
_reflns_number_gt                12639
_reflns_number_total             15311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02193H.TXT
_cod_data_source_block           090917anthfc_pxy_dcm
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105777