A three-component cocrystal: benzoyl(hydroxyimino)acetonitrile–18-crown-6–water (2/1/4)
Ponomarova, Vira V.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 68 (2012) o359–o361; doi:10.1107/S0108270112034208

data_2018654
_publ_section_title
;
 A three-component cocrystal:
 benzoyl(hydroxyimino)acetonitrile--18-crown-6--water (2/1/4)
;
_journal_coeditor_code           SF3178
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o359
_journal_page_last               o361
_journal_paper_doi               10.1107/S0108270112034208
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '2C9 H6 N2 O2, C12 H24 O6, 4H2 O'
_chemical_formula_moiety         '2(C9 H6 N2 O2), C12 H24 O6, 4(H2 O)'
_chemical_formula_sum            'C30 H44 N4 O14'
_chemical_formula_weight         684.69
_chemical_name_systematic
;
benzoyl(hydroxyimino)acetonitrile--18-crown-6
(1,4,7,10,13,16-hexaoxacyclooctadecane)--water (2/1/4)
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6645(7)
_cell_length_b                   10.3818(7)
_cell_length_c                   32.164(2)
_cell_measurement_reflns_used    14785
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      1.27
_cell_volume                     3561.1(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14786
_diffrn_reflns_theta_full        26.24
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.143
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0451
_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 w = 1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.9784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                2685
_reflns_number_total             3563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3178.cif
_cod_data_source_block           I
_cod_database_code               2018654
_cod_database_fobs_code          2018654