Self-assembly of a [2 × 2] hydrogen bonded grid
Lipkowski, Piotr; Bielejewska, Anna; Timmerman, Peter; Reinhoudt, David N.; Kooijman, Huub; Spek, Anthony L.; Chemical Communications  (1999) 1311–; doi:10.1039/a903446c

data_7110580
_publ_section_title
;
 Self-assembly of a [2 \\times 2] hydrogen bonded grid
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1311
_journal_paper_doi               10.1039/a903446c
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C15 H20 N4 O6'
_chemical_formula_sum            'C15 H20 N4 O6'
_chemical_formula_weight         352.35
_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                79.960(5)
_cell_angle_beta                 85.799(6)
_cell_angle_gamma                88.868(6)
_cell_formula_units_Z            2
_cell_length_a                   6.5364(6)
_cell_length_b                   10.8100(12)
_cell_length_c                   11.7511(12)
_cell_measurement_temperature    150
_cell_volume                     815.38(14)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5Software'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23889
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.11
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             372
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0317
_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 W1/[^2^(FO^2^)+(0.0454P)^2^+0.2580P] WHERE P(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3522
_reflns_number_total             3717
_reflns_threshold_expression     2sigma(i)
_cod_data_source_file            903446csup1.cif
_cod_data_source_block           S1989Z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7110580