Unusually Short (C-H...π) Hydrogen Bonds for Effective Supramolecular (Aromatic/Aromatic) Organization in Edge-to-Face Motifs
S. V. Lindeman; D. Kosynkin; J. K. Kochi; Journal of the American Chemical Society 120 (1998) 13268–13269; doi:10.1021/ja982945a

data_4116915
_publ_section_title
;
 Unusually Short (C-H...\p) Hydrogen Bonds for Effective Supramolecular
 (Aromatic/Aromatic) Organization in Edge-to-Face Motifs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13268
_journal_page_last               13269
_journal_paper_doi               10.1021/ja982945a
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        'chemical synthesis'
_chemical_formula_sum            'C33 H29 B N2 O2'
_chemical_formula_weight         496.39
_chemical_name_systematic
; 
 4-Carbethoxyphenyldiazonium tetraphenylborate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.3750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.58610(10)
_cell_length_b                   14.4626(2)
_cell_length_c                   20.2227(4)
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.7
_cell_volume                     2766.23(7)
_computing_cell_refinement       'SAINT V4.050 (Siemens, 1989-95)'
_computing_data_collection       'SMART V4.050 (Siemens, 1989-95)'
_computing_data_reduction        'SAINT & SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'XP V5.06 (Siemens, 1996)'
_computing_publication_material  'SHELXL-93 & XCIF V5.05 (Siemens, 1996)'
_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, scan 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17874
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.5
_diffrn_standards_number         215
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   'empirical (SADABS procedure)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.060
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.2783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1129
_refine_ls_wR_factor_obs         0.0927
_reflns_number_observed          4585
_reflns_number_total             6679
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja982945a_1.cif
_cod_data_source_block           dimbs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+1.2783P] 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^)+(0.0316P)^2^+1.2783P] 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               4116915