From liquid to crystal via mechanochemical grinding: unique host-guest (HOF) cocrystal.
Som, Shubham; Hasija, Avantika; Chopra, Deepak; Acta crystallographica. Section C, Structural chemistry 79 (2023) –; doi:10.1107/S2053229623007519

data_2312307
_publ_section_title
;
 From liquid to crystal via mechanochemical grinding: unique host-guest
 (HOF) cocrystal.
;
_journal_coeditor_code           EF3047
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229623007519
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '2C18 H14 Cl O4 P, 5C9 H6 O6'
_chemical_formula_moiety         '2(C18 H14 Cl O4 P), 5(C9 H6 O6)'
_chemical_formula_sum            'C81 H58 Cl2 O38 P2'
_chemical_formula_weight         1772.11
_chemical_name_common
;
Trimesic acid--4-chlorophenyl diphenyl phosphate (5/2)
;
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--4-chlorophenyl diphenyl phosphate (5/2)
;
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.189(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.778(8)
_cell_length_b                   16.511(5)
_cell_length_c                   34.938(12)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    105.00
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.45
_cell_volume                     15771(9)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX2 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009),
<i>Mercury</i> (Macrae <i>et al.</i>, 2020),
<i>PARST</i> (Nardelli, 1995) and <i>PLATON</i> (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      105.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2708
_diffrn_reflns_av_unetI/netI     0.2027
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            178424
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.124
_diffrn_reflns_theta_min         2.147
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.6450
_exptl_absorpt_correction_T_min  0.5414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             7296
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.187
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.570
_refine_ls_extinction_coef       0.0043(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
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_refine_ls_number_reflns         23012
_refine_ls_number_restraints     701
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.1155
_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^)+(0.0702P)^2^+54.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.3171
_reflns_number_gt                10362
_reflns_number_total             23012
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3047sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        15772(8)
_cod_database_code               2312307
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.960
_shelx_hkl_checksum              86926
_shelx_res_checksum              32987
_cod_database_fobs_code 2312307