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_7243710
_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, C3 H7 N O'
_chemical_formula_sum            'C38 H31 N3 O7'
_chemical_formula_weight         641.66
_chemical_name_common            '1,10-phenanthrolinium pamoate DMF 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-2016/6
_audit_update_record
;
2021-09-23 deposited with the CCDC.	2021-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                82.162(5)
_cell_angle_beta                 72.106(5)
_cell_angle_gamma                72.058(5)
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_cell_length_b                   11.630(2)
_cell_length_c                   13.421(2)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.24
_cell_volume                     1510.3(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'symmetry-related measurements'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.7208
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_refine_diff_density_max         0.431
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5803
_reflns_number_total             7485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01286j2.cif
_cod_data_source_block           1-DMF
_cod_depositor_comments
'Adding full bibliography for 7243708--7243711.cif.'
_cod_original_cell_volume        1510.4(5)
_cod_database_code               7243710
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.976
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              5429
_shelx_hkl_checksum              19729