Cooperative Dynamics in Duplexes of Stacked Hydrogen-Bonded Moieties
Brigitte J. B. Folmer; Rint P. Sijbesma; Huub Kooijman; Anthony L. Spek; E. W. Meijer; Journal of the American Chemical Society 121 (1999) 9001–9007; doi:10.1021/ja991409v

data_4116551
_publ_contact_author_address
;
    Bijvoet Center for Biomolecular Research
    Department of Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       spea@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. A.L. Spek'
_publ_contact_author_phone       '+31 30 2532538'
_publ_section_title
;
 Cooperative Dynamics in Duplexes of Stacked Hydrogen-Bonded Moieties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9001
_journal_page_last               9007
_journal_paper_doi               10.1021/ja991409v
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C24 H30 N8 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C30 H44 N10 O6'
_chemical_formula_weight         640.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.565(7)
_cell_angle_beta                 91.186(8)
_cell_angle_gamma                97.456(7)
_cell_formula_units_Z            4
_cell_length_a                   14.2449(15)
_cell_length_b                   14.9691(13)
_cell_length_c                   16.5730(15)
_cell_measurement_temperature    153
_cell_volume                     3249.8(6)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12701
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1368
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         11913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                7198
_reflns_number_total             11913
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja991409v_2.cif
_cod_data_source_block           s1710a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116551