Surprising robustness of a unit cell: isomorphism in caesium 18-crown[6] complexes with aromatic polycarboxylate anions
Braga, Dario; D'Agostino, Simone; Grepioni, Fabrizia; CrystEngComm 13 (2011) 1366–; doi:10.1039/c0ce00363h

data_7205326
_publ_section_title
;
 Surprising robustness of a unit cell: isomorphism in caesium
 18-crown[6] complexes with aromatic polycarboxylate anions
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1366
_journal_paper_doi               10.1039/c0ce00363h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H37 Cs O10'
_chemical_formula_weight         618.45
_chemical_name_common            'CROWN ETHER COMPLEX'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.318(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4406(3)
_cell_length_b                   16.2370(5)
_cell_length_c                   14.1394(4)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5039
_cell_measurement_theta_min      2.3898
_cell_volume                     2826.09(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
1 omega -57.00 28.00 1.0000 35.8300
omega____ theta____ kappa____ phi______ frames
- 9.1958 -38.0000 -60.0000 85

2 omega -76.00 -2.00 1.0000 35.8300
omega____ theta____ kappa____ phi______ frames
- -9.5864 -38.0000 30.0000 74

;
_diffrn_measurement_device       '92mm CCD camera (sapphire) on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur S'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7825
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    rigid
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0534P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                2718
_reflns_number_total             4775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00363H.TXT
_cod_data_source_block           seedtert(iso)_3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7205326