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_4022370
_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_formula_moiety
;
(C28 H40), 2(N O)^+^, 2(Sb Cl6)^-^, 0.5(C H2 Cl2)
;
_chemical_formula_sum            'C28.5 H41 Cl13 N2 O2 Sb2'
_chemical_formula_weight         1147.98
_chemical_name_systematic
;
 cis-1,2-Diethyl-1,2-bis(pentamethylphenyl)ethylene/
 nitrosonium hexachloroantimonate molecular complex 12,
 dichloromethane hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.837(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4836(8)
_cell_length_b                   13.9952(6)
_cell_length_c                   32.7838(14)
_cell_measurement_reflns_used    7831
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     8833.3(6)
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            126267
_diffrn_reflns_theta_max         35.95
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   'Semi-empirical (SADABS procedure)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             4520
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   1.019
_refine_ls_hydrogen_treatment
;
riding and rotating model with Uiso = 1.2Uiso/eq of an adjacent atom
(1.5Uiso/eq for Me-groups)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         39331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.019
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.071
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+21.5045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1385
_refine_ls_wR_factor_obs         0.0995
_reflns_number_observed          20945
_reflns_number_total             40613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo030015q_s4.cif
_cod_data_source_block           ros-gsx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+21.5045P] 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^)+(0.0421P)^2^+21.5045P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28.50 H41 Cl13 N2 O2 Sb2'
_cod_database_code               4022370