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_7050890
_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 N6 O22 U2'
_chemical_formula_weight         1266.72
_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                102.865(2)
_cell_angle_beta                 102.057(2)
_cell_angle_gamma                91.201(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1390(7)
_cell_length_b                   10.6432(10)
_cell_length_c                   12.1312(11)
_cell_measurement_temperature    296(2)
_cell_volume                     999.37(16)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4565
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    8.181
_exptl_absorpt_correction_T_max  0.3733
_exptl_absorpt_correction_T_min  0.2662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.872
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2807
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+1.8651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2554
_reflns_number_total             2807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203646k.txt
_cod_data_source_block           compound3
_cod_depositor_comments
;

2018-09-03
Formula fixed to put correct number of uranium atoms
                 miguel
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H42 N6 O22 U1'
_cod_database_code               7050890