Caesium 18-crown[6] complexes with aromatic polycarboxylate anions: preparation, solid-state characterization and thermal behaviour
Braga, Dario; d'Agostino, Simone; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia; CrystEngComm 11 (2009) 1994–; doi:10.1039/b907224a

data_7201277
_publ_section_title
;
 Caesium 18-crown[6] complexes with aromatic polycarboxylate anions:
 preparation, solid-state characterization and thermal behaviour
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1994
_journal_paper_doi               10.1039/b907224a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C38 H62 Cs2 O18'
_chemical_formula_weight         1072.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0263(3)
_cell_length_b                   21.5415(5)
_cell_length_c                   10.2369(3)
_cell_measurement_reflns_used    4918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1732
_cell_measurement_theta_min      2.5493
_cell_volume                     2411.61(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device       '92mm CCD camera (sapphire) on \k-goniostat'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13828
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.825
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         5500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.825
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0154P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                3302
_reflns_number_total             5500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907224a.txt
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7201277