Unprecedented role of water in self-assembly of potential molecular tweezers
Sylvie Meyer; Rémy Louis; Bernard Metz; Yvette Agnus; Alexandre Varnek; Maurice Gross; New J. Chem. 24 (2000) 371–376; doi:10.1039/b001127o

data_7051281
_publ_section_title
;
 Unprecedented role of water in self-assembly of potential molecular
 tweezers
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              371
_journal_page_last               376
_journal_paper_doi               10.1039/b001127o
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C20 H22 N6 O14'
_chemical_formula_structural     '[{C6H3(NO2)2-NH-C(O)CH2-O-CH2-CH2}2O].H2 O'
_chemical_formula_sum            'C20 H22 N6 O14'
_chemical_formula_weight         570.43
_chemical_name_systematic
;
N,N'-bis(3,5-dinitrophenyl)-3,6,9-trioxaundecanedicarboxamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.91(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.994(1)
_cell_length_b                   21.670(3)
_cell_length_c                   14.741(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      24.0
_cell_volume                     2498.6(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1984)
_computing_data_collection       CAD4_(Enraf-Nonius,_1984)
_computing_data_reduction        process_SDP-PLUS_(Frenz,_1983)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP-PLUS_(Frenz,_1983)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8989
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
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_refine_diff_density_max         0.230
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_refine_ls_abs_structure_details ' ?'
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_refine_ls_extinction_expression
;
     equ(22) p292 "Crystallographic Computing" (1970)
;
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
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_refine_ls_number_parameters     362
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'modified unit weights'
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                3267
_reflns_number_total             4927
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b001127o.txt
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