Building multi-component crystals from cations and co-crystals: the use of chaperones
Bukenya, Shamim; Munshi, Tasnim; Scowen, Ian J.; Skyner, Rachael; Whitaker, Darren A.; Seaton, Colin C.; CrystEngComm 15 (2013) 2241–; doi:10.1039/c2ce26498f

data_7209208
_publ_section_title
;
 Building multi-component crystals from cations and co-crystals: the use
 of chaperones
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2241
_journal_paper_doi               10.1039/c2ce26498f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C12 H24 K O6, C7 H3 N2 O6'
_chemical_formula_sum            'C19 H27 K N2 O12'
_chemical_formula_weight         514.53
_chemical_name_common
;(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5-
dinitrobenzoate
;
_chemical_name_systematic
;
(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium 3,5-dinitrobenzoate
;
_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                 92.066(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4037(3)
_cell_length_b                   8.1964(2)
_cell_length_c                   25.3329(7)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      2.36
_cell_volume                     2366.31(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            96861
_diffrn_reflns_theta_full        28.90
_diffrn_reflns_theta_max         35.39
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         10022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0509P)^2^+0.5372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                7338
_reflns_number_total             10022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26498f.txt
_cod_data_source_block           1_1_K_crown_IV
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7209208