Is [N^+^-H···O] Hydrogen Bonding the Most Important Noncovalent Interaction in Macrocycle-Dibenzylammonium Ion Complexes?
Pin-Nan Cheng; Po-Yi Huang; Wan-Sheung Li; Shau-Hua Ueng; Wei-Chung Hung; Yi-Hung Liu; Chien-Chen Lai; Yu Wang; Shie-Ming Peng; Ito Chao; Sheng-Hsien Chiu; Journal of Organic Chemistry 71 (2006) 2373–2383; doi:10.1021/jo052411+

data_4021550
_publ_section_title
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 Is [N^+^-H&#x00B7;&#x00B7;&#x00B7;O] Hydrogen Bonding the Most Important Noncovalent
 Interaction in Macrocycle-Dibenzylammonium Ion Complexes?
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2373
_journal_page_last               2383
_journal_paper_doi               10.1021/jo052411+
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C70 H73 F24 N7 O6 P4'
_chemical_formula_weight         1688.23
_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-97
_cell_angle_alpha                85.878(5)
_cell_angle_beta                 86.844(4)
_cell_angle_gamma                70.947(5)
_cell_formula_units_Z            2
_cell_length_a                   13.3529(10)
_cell_length_b                   16.2690(12)
_cell_length_c                   18.2496(16)
_cell_measurement_reflns_used    55947
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     3735.5(5)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1365
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16858
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         11887
_refine_ls_number_restraints     1735
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                5274
_reflns_number_total             11887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo052411+si20051122_012541.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4021550