Polymeric (18-crown-6)bis(2-amidopyridinecaesium) toluene solvate
Liddle, Stephen T.; Clegg, William; Acta Crystallographica Section E 59 (2003) m1062–m1064; doi:10.1107/S1600536803023821

data_2202397
_publ_section_title
;
 Polymeric (18-crown-6)bis(2-amidopyridinecaesium) toluene solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1062
_journal_page_last               m1064
_journal_paper_doi               10.1107/S1600536803023821
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cs2 (C5 H5 N2)2 (C12 H24 O6)], C7 H8'
_chemical_formula_moiety         'C29 H42 Cs2 N4 O6'
_chemical_formula_sum            'C29 H42 Cs2 N4 O6'
_chemical_formula_weight         808.49
_chemical_name_systematic
;
catena-poly[[caesium(I)-\m-18-crown-6-caesium(I)-di-\m-2-amidopyridine]
toluene]
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 107.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0109(10)
_cell_length_b                   17.3720(14)
_cell_length_c                   7.8427(6)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.35
_cell_volume                     1686.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_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 0.999
_diffrn_measured_fraction_theta_max 0.940
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7390
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             804
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.531
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.03P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                2911
_reflns_number_total             3879
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6368.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               2202397
_cod_database_fobs_code          2202397