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

data_7105778
_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_absolute_configuration unk
_chemical_formula_sum            'C77 H57 B Cu F4 Fe N5'
_chemical_formula_weight         1258.48
_space_group_IT_number           1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2009-08-30T16:28:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.128(5)
_cell_angle_beta                 70.329(5)
_cell_angle_gamma                86.267(5)
_cell_formula_units_Z            1
_cell_length_a                   10.747(5)
_cell_length_b                   11.762(5)
_cell_length_c                   12.896(5)
_cell_measurement_reflns_used    5054
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0608
_cell_volume                     1483.2(11)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0208
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11485
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_correction_T_min  0.8396
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.051
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.678(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         8896
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                7060
_reflns_number_total             8896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02193H.TXT
_cod_data_source_block           090825hfc_dcmbz
_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      P1
_cod_database_code               7105778