Intramolecular C???H????? interactions influence the conformation of N,N???-dibenzyl-4,13-diaza-18-crown-6 molecules
Evans, David J.; Junk, Peter C.; Smith, Matthew K.; New Journal of Chemistry 26 (2002) 1043–; doi:10.1039/b203646k

data_7050888
_publ_section_title
;
 Intramolecular C???H????? interactions influence the conformation of
 N,N???-dibenzyl-4,13-diaza-18-crown-6 molecules
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1043
_journal_paper_doi               10.1039/b203646k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C26 H42 La N7 O20'
_chemical_formula_weight         911.58
_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                68.401(6)
_cell_angle_beta                 74.777(6)
_cell_angle_gamma                87.234(6)
_cell_formula_units_Z            2
_cell_length_a                   9.146(3)
_cell_length_b                   13.686(5)
_cell_length_c                   16.544(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1855.2(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8578
_diffrn_reflns_theta_full        23.35
_diffrn_reflns_theta_max         23.35
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.7719
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                4514
_reflns_number_total             5263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203646k.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        1855.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050888