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_4116550
_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(C H Cl3)'
_chemical_formula_sum            'C26 H32 Cl6 N8 O4'
_chemical_formula_weight         733.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.65(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.441(4)
_cell_length_b                   10.8350(17)
_cell_length_c                   25.571(3)
_cell_measurement_temperature    150
_cell_volume                     7971(5)
_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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47222
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.47
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             3024
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0705
_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/[^2^(FO^2^)+(0.1084P)^2^+24.2284P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.1977
_reflns_number_gt                6114
_reflns_number_total             7198
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja991409v_1.cif
_cod_data_source_block           s1942z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4116550