Crystal structure of a host–guest complex between mephedrone hydrochloride and a tetraphosphonate cavitand
Biavardi, Elisa; Massera, Chiara; Acta Crystallographica Section E 75 (2019) 277–283; doi:10.1107/S2056989019001464

data_2242835
_publ_section_title
;
 Crystal structure of a host--guest complex between mephedrone
 hydrochloride and a tetraphosphonate cavitand
;
_journal_coeditor_code           EX2018
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              277
_journal_page_last               283
_journal_paper_doi               10.1107/S2056989019001464
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C11 H16 N1 O1 +, Cl -, C68 H68 O12 P4, C H4 O'
_chemical_formula_moiety         'C11 H16 N1 O1 +, Cl -, C68 H68 O12 P4, C H4 O'
_chemical_formula_sum            'C80 H88 Cl N O14 P4'
_chemical_formula_weight         1446.84
_chemical_name_common
;
Tiiii[C~3~H~7~,CH~3~,C~6~H~5~] mephedrone  hydrochloride methanol monosolvate
;
_chemical_name_systematic
;Methyl[1-(4-methylphenyl)-1-oxopropan-2-yl]azanium chloride
2,8,14,20-tetrapropyl-5,11,17,23-tetramethyl-6,10:12,16:18,22:24,4-tetrakis(phenylphosphonato-<i>O</i>,<i>O</i>')resorcin[4]arene
methanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.4550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5353(8)
_cell_length_b                   22.4798(9)
_cell_length_c                   21.2031(9)
_cell_measurement_reflns_used    2781
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.760
_cell_measurement_theta_min      1.363
_cell_volume                     7880.8(6)
_computing_cell_refinement
;
APEXII (Bruker, 2008)
;
_computing_data_collection
;
APEXII (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
WINGX (Farrugia, 2012), PARST (Nardelli, 1995) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            89697
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.760
_diffrn_reflns_theta_min         1.363
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.776
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         15077
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0767
_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^)+(0.1708P)^2^+6.7275P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2752
_reflns_number_gt                9535
_reflns_number_total             15077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2018sup1.cif
_cod_data_source_block           I
_cod_database_code               2242835
_cod_database_fobs_code          2242835
_shelx_hkl_checksum              16823
_shelx_res_checksum              91983