Complexation of planar, organic, five-membered cations with crown ethers
Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni; New Journal of Chemistry 24 (2000) 47–52; doi:10.1039/a907608e

data_7052514
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'c20 H24 O6, (C3 H5 N2)+, (Cl O4)-'
_chemical_formula_sum            'C23 H29 Cl N2 O10'
_chemical_formula_weight         528.93
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 129.003(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.804(1)
_cell_length_b                   14.131(1)
_cell_length_c                   12.317(1)
_cell_measurement_reflns_used    1342
_cell_measurement_temperature    173.0(1)
_cell_volume                     2408.1(3)
_computing_cell_refinement       'Denzo-SMN v0.93.0 (Otwinowki, 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN v0.93.0 (Otwinowki, 1997)'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX-98 (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2828
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.0076(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2828
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+10.7147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                1953
_reflns_number_total             2828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907608e.txt
_cod_data_source_block           COMP14
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7052514