Molecular Recognition of NO/NO^+^ via Multicenter (Charge-Transfer) Binding to Bridged Diarene Donors. Effect of Structure on the Optical Transitions and Complexation Thermodynamics
S. V. Rosokha; S. V. Lindeman; R. Rathore; J. K. Kochi; Journal of Organic Chemistry 68 (2003) 3947–3957; doi:10.1021/jo030015q

data_4022368
_publ_section_title
;
 Molecular Recognition of NO/NO^+^ via Multicenter (Charge-Transfer)
 Binding to Bridged Diarene Donors. Effect of Structure on
 the Optical Transitions and Complexation Thermodynamics
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3947
_journal_page_last               3957
_journal_paper_doi               10.1021/jo030015q
_journal_volume                  68
_journal_year                    2003
_chemical_compound_source        'chemical synthesis'
_chemical_formula_moiety
;
(C24 H30), 2(N O)^+^, 2(Sb Cl6)^-^, (C H2 Cl2)
;
_chemical_formula_sum            'C25 H32 Cl14 N2 O2 Sb2'
_chemical_formula_weight         1132.33
_chemical_name_systematic
;
 9,10-Ethano-9,10-dihydro-1,2,3,4,5,6,7,8-octahydroanthracene/
 nitrosonium  hexachloroantimonate molecular complex 12,
 dichloromethane monosolvate
;
_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                77.221(1)
_cell_angle_beta                 83.298(1)
_cell_angle_gamma                81.585(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8602(5)
_cell_length_b                   13.1116(6)
_cell_length_c                   14.8897(6)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2037.6(2)
_computing_cell_refinement       'SAINT V6.01 (BrukerAXS, 1997-99)'
_computing_data_collection       'SMART V5.054 (BrukerAXS, 1997-98)'
_computing_data_reduction        'SAINT & SADABS (Sheldrick, 1998)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
\w-scan, frame range 0.3 deg, hemisphere
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28321
_diffrn_reflns_theta_max         35.66
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   'empirical (SADABS procedure)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         17180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_obs          0.0397
_refine_ls_shift/esd_max         -0.664
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_obs         0.0902
_reflns_number_observed          11406
_reflns_number_total             17207
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo030015q_s2.cif
_cod_data_source_block           ros-dsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+0.0000P] 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^)+(0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4022368