Selectivity of hosts for guests by liquid-assisted grinding: differences between solution and mechanochemistry
Lombard, Jean; Laker, Heinrich; Prins, Francis; Wahl, Helene; le Roex, Tanya; Haynes, Delia A.; CrystEngComm 23 (2021) 7380–7384; doi:10.1039/D1CE01286J

data_7243708
_publ_section_title
;
 Selectivity of hosts for guests by liquid-assisted grinding: differences
 between solution and mechanochemistry
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              7380
_journal_page_last               7384
_journal_paper_doi               10.1039/D1CE01286J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 O6, C12 H9 N2, C4 H9 N O'
_chemical_formula_sum            'C39 H33 N3 O7'
_chemical_formula_weight         655.68
_chemical_name_common            '1,10-phenanthrolinium pamoate DMA solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                81.380(2)
_cell_angle_beta                 70.064(2)
_cell_angle_gamma                71.719(2)
_cell_formula_units_Z            2
_cell_length_a                   11.035(2)
_cell_length_b                   11.907(2)
_cell_length_c                   13.273(3)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      3.09
_cell_volume                     1554.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            52350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.160
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0534P)^2^+0.6656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6055
_reflns_number_total             8339
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01286j2.cif
_cod_data_source_block           1-DMA
_cod_depositor_comments
'Adding full bibliography for 7243708--7243711.cif.'
_cod_original_cell_volume        1555.0(5)
_cod_database_code               7243708
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              65546
_shelx_hkl_checksum              41834