Crystal structure and supra-molecular features of a bis-urea-functionalized pillar[5]arene.
Vinodh, Mickey; Alipour, Fatemeh H.; Al-Azemi, Talal F; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 1044–1048; doi:10.1107/S2056989023009003

data_2022915
_publ_section_title
;
 Crystal structure and supra-molecular features of a
 bis-urea-functionalized pillar[5]arene.
;
_journal_coeditor_code           JQ2032
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1044
_journal_page_last               1048
_journal_paper_doi               10.1107/S2056989023009003
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C63 H70 N4 O12, C3 H7 N1 O1'
_chemical_formula_moiety         'C63 H70 N4 O12, C3 H7 N1 O1'
_chemical_formula_sum            'C66 H77 N5 O13'
_chemical_formula_weight         1148.32
_chemical_name_systematic
;
Bis-urea derivative based on A1/A2-functionalized
pillar[5]arene dimethylformamide 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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 98.791(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7726(9)
_cell_length_b                   16.2952(11)
_cell_length_c                   26.1406(15)
_cell_measurement_reflns_used    22911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     6218.7(7)
_computing_cell_refinement       'CrystalClear 2.1 b46'
_computing_data_collection
;
CrystalClear 2.1 b46 (Rigaku, 2016)
;
_computing_data_reduction        'CrystalClear 2.1 b46'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
CrystalStructure 4.2 (Rigaku, 2017)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48935
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.026
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       Block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         10890
_refine_ls_number_restraints     886
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0817P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                5143
_reflns_number_total             10890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022915.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022915
_cod_database_fobs_code          2022915
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              26534
_shelx_res_checksum              2717