(Dibenzo-18-crown-6)(2-phenylamidopyridine)potassium(I)
Clegg, William; Liddle, Stephen T.; Acta Crystallographica Section E 60 (2004) m1495–m1497; doi:10.1107/S1600536804023360

data_2204278
_publ_section_title
;
 (Dibenzo-18-crown-6)(2-phenylamidopyridine)potassium(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1495
_journal_page_last               m1497
_journal_paper_doi               10.1107/S1600536804023360
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[K (C11 H9 N2) (C20 H24 O6)]'
_chemical_formula_moiety         'C31 H33 K N2 O6'
_chemical_formula_sum            'C31 H33 K N2 O6'
_chemical_formula_weight         568.69
_chemical_name_systematic
;
(Dibenzo-18-crown-6)(2-phenylamidopyridine)potassium(I)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.950(2)
_cell_length_b                   10.3120(9)
_cell_length_c                   22.8660(19)
_cell_measurement_reflns_used    7626
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.54
_cell_volume                     5631.2(8)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21735
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.0053P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                4349
_reflns_number_total             6673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6525.cif
_cod_data_source_block           I
_cod_original_cell_volume        5631.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204278
_cod_database_fobs_code          2204278