Spontaneous assembly of a hydrogen-bonded tetrahedron
Field, Jason E.; Combariza, Marianny Y.; Vachet, Richard W.; Venkataraman, D.; Chemical Communications  (2002) 2260–; doi:10.1039/b207026j

data_7114460
_publ_section_title
;
 Spontaneous assembly of a hydrogen-bonded tetrahedron
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2260
_journal_paper_doi               10.1039/b207026j
_journal_year                    2002
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C21 H15 N O6 '
_chemical_formula_sum            'C21 H15 N O6'
_chemical_formula_weight         377.352
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.8558(3)
_cell_length_b                   15.8558(3)
_cell_length_c                   15.8558(3)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      4.076
_cell_volume                     3986.25(13)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.04270
_diffrn_orient_matrix_UB_12      -0.03200
_diffrn_orient_matrix_UB_13      -0.03361
_diffrn_orient_matrix_UB_21      0.04636
_diffrn_orient_matrix_UB_22      -0.03149
_diffrn_orient_matrix_UB_23      -0.02892
_diffrn_orient_matrix_UB_31      -0.00210
_diffrn_orient_matrix_UB_32      -0.04429
_diffrn_orient_matrix_UB_33      0.04485
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3027
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_coef       0.011(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1432P)^2^+1.9066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                1327
_reflns_number_total             1518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207026j.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P -4 3 n      '
_cod_original_formula_sum        'C21 H15 N O6 '
_cod_database_code               7114460