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_7052466
_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 H28 N2 O7'
_chemical_formula_structural     '[(C6H5-NH-C(O)CH2-O-CH2-CH2)2 O].2H2 O'
_chemical_formula_sum            'C20 H28 N2 O7'
_chemical_formula_weight         408.46
_chemical_name_systematic
;
N,N'-diphenyl-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                 91.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.726(3)
_cell_length_b                   8.518(3)
_cell_length_c                   20.943(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      19.0
_cell_volume                     2091.3(11)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       'Philips/PW1100/16 software 1976'
_computing_data_reduction        'pwredu, local program'
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      173
_diffrn_measurement_device_type  Philips_PW1100
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2778
_diffrn_reflns_theta_max         54.06
_diffrn_reflns_theta_min         3.0
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.174
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_coef       9.4840E-06
_refine_ls_extinction_expression
;
     equ(22) p292 "Crystallographic Computing" (1970)
;
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_all   1.439
_refine_ls_goodness_of_fit_ref   1.485
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+3.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                2111
_reflns_number_total             2111
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b001127o.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+3.0' 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^)+3.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2091(1)
_cod_database_code               7052466