A highly selective host based on the pamoate ion
Wahl, Helene; Haynes, Delia A.; le Roex, Tanya; CrystEngComm 17 (2015) 1549–; doi:10.1039/C4CE02346C

data_7219309
_publ_section_title
;
 A highly selective host based on the pamoate ion
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1549
_journal_paper_doi               10.1039/C4CE02346C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C23 H14 O6, 2(C11 H10 N), 0.4(S2), 0.2(S), O, 2(C)'
_chemical_formula_sum            'C47 H34 N2 O7 S'
_chemical_formula_weight         770.82
_chemical_name_systematic        '4-phenylpyridinium pamoate DMSO solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.020(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.277(10)
_cell_length_b                   10.398(4)
_cell_length_c                   15.424(6)
_cell_measurement_reflns_used    1748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.656
_cell_measurement_theta_min      2.366
_cell_volume                     3825(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'X-seed (Barbour, 2003; Atwood & Barbour, 2001)'
_computing_publication_material
'X-seed (Barbour, 2003; Atwood & Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8405
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.689
_diffrn_reflns_theta_max         24.689
_diffrn_reflns_theta_min         1.707
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.9320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.324
_exptl_crystal_size_min          0.144
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8900
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0890P)^2^+3.4970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2291
_reflns_number_total             3246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02346c2.cif
_cod_data_source_block           1DMSO
_cod_depositor_comments
'Adding full bibliography for 7219307--7219313.cif.'
_cod_original_cell_volume        3825(2)
_cod_database_code               7219309
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              65844