Electron transfer in self-assembled orthogonal structures.
Harriman, Anthony; Rostron, James P.; Cesario, Michèle; Ulrich, Gilles; Ziessel, Raymond; The journal of physical chemistry. A 110 (2006) 7994–8002; doi:10.1021/jp054992c

data_1505698
_publ_section_title
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 Electron transfer in self-assembled orthogonal structures.
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_journal_issue                   26
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              7994
_journal_page_last               8002
_journal_paper_doi               10.1021/jp054992c
_journal_volume                  110
_journal_year                    2006
_chemical_compound_source        'chemical synthesis'
_chemical_formula_structural     '[Zn C64 N10 H64]2+, 2(ClO4)-,(C2H5)2O,CH3OH'
_chemical_formula_sum            'C69 H78 B2 Cl2 F4 N10 O10 Zn'
_chemical_formula_weight         1441.30
_chemical_name_common            'Zn(II) complex'
_chemical_name_systematic
;
    ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL
_cell_angle_alpha                96.88(4)
_cell_angle_beta                 101.14(4)
_cell_angle_gamma                104.49(4)
_cell_formula_units_Z            2
_cell_length_a                   9.376(4)
_cell_length_b                   18.932(8)
_cell_length_c                   20.837(8)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    177(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      1.50
_cell_volume                     3458(3)
_computing_cell_refinement       'DENZO-HKL (Otwinowski,1997)'
_computing_data_reduction        'CCP4   (CCP4,1994)'
_computing_molecular_graphics    'R3M   (Riche,1983),ORTEP (Johnson,1965)'
_computing_publication_material  'SHELXL-93  (Sheldrick,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      177(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device       'Mar345 image plate system'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'curvator miror Si (lll)'
_diffrn_radiation_source         monochromatic
_diffrn_radiation_type           'synchrotron DCI'
_diffrn_radiation_wavelength     0.94700
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6128
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         'all data (post refinememt)'
_exptl_absorpt_coefficient_mu    0.005
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       'diamond shaped'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         6127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/esd_mean        0.009
_refine_ls_shift/su_max          0.117
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+5.4053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1049
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                6102
_reflns_number_total             6128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp054992csi20050903_092932.cif
_cod_data_source_block           GU26
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+5.4053P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+5.4053P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3458.1(25)
_cod_database_code               1505698