Solution-mediated and single-crystal to single-crystal transformations of cucurbit[6]uril host‒guest complexes with dopamine
Danylyuk, Oksana; Worzakowska, Marta; Osypiuk-Tomasik, Joanna; Sashuk, Volodymyr; Kedra-Krolik, Karolina; CrystEngComm 22 (2020) 634–638; doi:10.1039/C9CE01743G

data_7239662
_publ_section_title
;
 Solution-mediated and single-crystal to single-crystal transformations of
 cucurbit[6]uril host--guest complexes with dopamine
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              634
_journal_page_last               638
_journal_paper_doi               10.1039/C9CE01743G
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety
'(C36 H36 N24 O12).(C8 H12 N O2)+.(Cl)-.7.333(H2 O)'
_chemical_formula_sum            'C44 H62.67 Cl N25 O21.33'
_chemical_formula_weight         1318.64
_chemical_name_common
;
'cucurbit[6]uril/dopamine complex - dried in air'
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-09-18 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   48.442(2)
_cell_length_b                   48.442(2)
_cell_length_c                   12.4117(4)
_cell_measurement_reflns_used    8414
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      71.475
_cell_measurement_theta_min      3.157
_cell_volume                     25223.5(17)
_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      100.0(1)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            59616
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         5.818
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.7329
_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    1.563
_exptl_crystal_description       needle
_exptl_crystal_F_000             12408
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1165
_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^)+(0.1845P)^2^+64.1179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3189
_refine_ls_wR_factor_ref         0.3422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7424
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01743g2.cif
_cod_data_source_block           q6_dopam_drysn
_cod_depositor_comments
;Adding full bibliography for 7239660--7239662.cif.

 Adding full bibliography for 7239660--7239662.cif.
;
_cod_original_cell_volume        25223(3)
_cod_database_code               7239662
_shelxl_version_number           2013-3
_shelx_res_checksum              85752