(18-Crown-6-κ^6^<i>O</i>)potassium 2,4-dinitrophenolate 2,4-dinitrophenol
Barnes, John C.; Weakley, Timothy J.R.; Acta Crystallographica Section E 59 (2003) m160–m161; doi:10.1107/S1600536803005105

data_2201805
_publ_section_title
;
 (18-Crown-6-\k^6^<i>O</i>)potassium 2,4-dinitrophenolate
 2,4-dinitrophenol
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m160
_journal_page_last               m161
_journal_paper_doi               10.1107/S1600536803005105
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac
'C12 H24 K1 O6 1+, C6 H3 N2 O5 1-, C6 H4 N2 O5'
_chemical_formula_moiety         '[K (C12 H24 O6)] (C6 H3 N2 O5), C6 H4 N2 O5'
_chemical_formula_sum            'C24 H31 K N4 O16'
_chemical_formula_weight         670.63
_chemical_name_common
;
18-crown-6-potassium hydrogen bis(2,4-dinitrophenolate)
;
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclooctadecane-potassium hydrogen
bis(2,4-dinitrophenolate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.6340(14)
_cell_angle_beta                 69.4840(11)
_cell_angle_gamma                85.0830(11)
_cell_formula_units_Z            1
_cell_length_a                   7.4869(7)
_cell_length_b                   10.3156(18)
_cell_length_c                   10.6773(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.0
_cell_volume                     766.6(2)
_computing_cell_refinement       'CAD-4/PC '
_computing_data_collection       'CAD-4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 1999) '
_computing_publication_material  'SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3065
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.0572P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                1752
_reflns_number_total             2827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6245.cif
_cod_data_source_block           I
_cod_database_code               2201805
_cod_database_fobs_code          2201805