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_7051282
_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         'C56 H66 N4 O27'
_chemical_formula_structural     '[{C6H3(COOCH3)2-NH-CO-CH2-O-CH2-CH2}2O]H2O'
_chemical_formula_sum            'C56 H66 N4 O27'
_chemical_formula_weight         1227.16
_chemical_name_systematic
' N,N'-bis(3,5-dimethylisophtalate)-3,6,9-trioxaundecanedicarboxamide'
_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                96.17(1)
_cell_angle_beta                 101.24(1)
_cell_angle_gamma                77.23(2)
_cell_formula_units_Z            2
_cell_length_a                   11.318(2)
_cell_length_b                   24.444(5)
_cell_length_c                   11.069(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      24.0
_cell_volume                     2922.6(9)
_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
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_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11822
_diffrn_reflns_theta_max         72.08
_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    0.912
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9569
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
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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)
_refine_ls_goodness_of_fit_ref   0.999
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_refine_ls_number_parameters     794
_refine_ls_number_reflns         6597
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_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.079
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+0.4'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                6597
_reflns_number_total             11536
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b001127o.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+0.4' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+0.4'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2922(1)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051282