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_7239660
_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_absolute_configuration ukn
_chemical_formula_moiety
'(C36 H36 N24 O12).(C8 H12 N O2)+.(Cl)-.13.5(H2 O)'
_chemical_formula_sum            'C44 H75 Cl N25 O27.5'
_chemical_formula_weight         1429.74
_chemical_name_common            'cucurbit[6]uril/dopamine metastable complex'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2019-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6209(6)
_cell_length_b                   15.8200(4)
_cell_length_c                   30.3571(15)
_cell_measurement_reflns_used    10952
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      3.45
_cell_volume                     6061.2(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      100.0(1)
_diffrn_detector_area_resol_mean 16.3
_diffrn_measured_fraction_theta_full 0.997
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            19840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_min         5.593
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72884
_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    1.567
_exptl_crystal_description       prism
_exptl_crystal_F_000             3004
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 3019 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.25(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         11066
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0947
_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^)+(0.1551P)^2^+6.6812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2570
_refine_ls_wR_factor_ref         0.2820
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8520
_reflns_number_total             11066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01743g2.cif
_cod_data_source_block           q6_dop_meta_new
_cod_depositor_comments
;Adding full bibliography for 7239660--7239662.cif.

 Adding full bibliography for 7239660--7239662.cif.
;
_cod_original_formula_sum        'C44 H75 Cl N25 O27.50'
_cod_database_code               7239660
_shelxl_version_number           2013-3
_shelx_res_checksum              42899