Modulation of hydrophilicity inside the cavity of molecular rectangles self-assembled under ambient conditions.
Khullar, Sadhika; Mandal, Sanjay K.; Chemical communications (Cambridge, England) 56 (2020) 7913–7916; doi:10.1039/d0cc02379e

data_7126609
_publ_section_title
;
 Modulation of hydrophilicity inside the cavity of molecular rectangles
 self-assembled under ambient conditions.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7913
_journal_page_last               7916
_journal_paper_doi               10.1039/d0cc02379e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C70 H72 Cu4 N12 O12 S2, 4(Cl O4), 0.5 (H2 O) 2.5(H2 O)'
_chemical_formula_sum            'C70 H86 Cl4 Cu4 N12 O31 S2'
_chemical_formula_weight         2051.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2020-04-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.380(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.1897(12)
_cell_length_b                   13.6168(8)
_cell_length_c                   16.2901(10)
_cell_measurement_reflns_used    9044
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      21.1163
_cell_measurement_theta_min      2.4466
_cell_volume                     4250.0(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36455
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.06
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.226
_refine_ls_abs_structure_details
;
Flack x determined using 3467 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         12851
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1343P)^2^+0.4813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1749
_refine_ls_wR_factor_ref         0.1951
_reflns_number_gt                9995
_reflns_number_total             12851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02379e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126607--7126609.cif.'
_cod_database_code               7126609
_shelx_res_checksum              26193
_shelx_hkl_checksum              63509