Solid-state assembly of carboxylic acid substituted pillar[5]arene and its host‒guest complex with tetracaine
Danylyuk, Oksana; Sashuk, Volodymyr; CrystEngComm 17 (2015) 719–; doi:10.1039/C4CE02093F

data_7218804
_publ_section_title
;
 Solid-state assembly of carboxylic acid substituted pillar[5]arene and
 its host--guest complex with tetracaine
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              719
_journal_paper_doi               10.1039/C4CE02093F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C59 H55 N0 O37'
_chemical_formula_weight         1356.03
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                107.207(5)
_cell_angle_beta                 99.278(5)
_cell_angle_gamma                103.727(5)
_cell_formula_units_Z            2
_cell_length_a                   12.7515(7)
_cell_length_b                   13.5858(7)
_cell_length_c                   21.4957(14)
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.24
_cell_measurement_theta_min      3.48
_cell_volume                     3346.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21968
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.372
_diffrn_reflns_theta_min         3.573
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.991
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       plate
_exptl_crystal_F_000             1410
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1701P)^2^+3.2366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10072
_reflns_number_total             12216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4ce02093f2.cif
_cod_data_source_block           pac5_pir
_cod_depositor_comments
'Adding full bibliography for 7218804--7218805.cif.'
_cod_database_code               7218804
_shelxl_version_number           2013-3
_shelx_res_checksum              4223