4',4'',5',5''-Tetranitro-2,3:11,12-dibenzo- 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene acetonitrile solvate monohydrate
Belousoff, Matthew J.; Langford, Steven J.; Latter, Melissa J.; Lau, Vei L.; Acta Crystallographica Section E 61 (2005) o3283–o3284; doi:10.1107/S1600536805028564

data_2206835
_publ_section_title
;
 4',4'',5',5''-Tetranitro-2,3:11,12-dibenzo-
 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene acetonitrile solvate
 monohydrate
;
_journal_coeditor_code           AC6196
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3283
_journal_page_last               o3284
_journal_paper_doi               10.1107/S1600536805028564
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C20 H20 N4 O14, C2 H3 N, H2 O'
_chemical_formula_sum            'C22 H25 N5 O15'
_chemical_formula_weight         599.47
_chemical_melting_point          500.0
_chemical_name_common            Tetranitrodibenzo-18-crown-6
_chemical_name_systematic
;
2,3,11,12-[4',4'',5',5''-Tetranitro]dibenzo-
1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                69.89(3)
_cell_angle_beta                 74.07(3)
_cell_angle_gamma                75.84(3)
_cell_formula_units_Z            2
_cell_length_a                   10.766(2)
_cell_length_b                   11.648(2)
_cell_length_c                   11.813(2)
_cell_measurement_reflns_used    25863
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     1319.0(5)
_computing_cell_refinement       'HKL-Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction        'HKL-Denzo (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'non-profiled omega/phi/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25863
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Square Prism'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                3503
_reflns_number_total             6200
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ac6196.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2206835
_cod_database_fobs_code          2206835