Anion recognition using <i>meta</i>-substituted ureidocalix[4]arene receptors.
Surina, A.; Čejka, J; Salvadori, K.; Lhoták, P; Organic & biomolecular chemistry 22 (2024) 8669–8678; doi:10.1039/d4ob01441c

data_7160166
_publ_section_title
;
 Anion recognition using <i>meta</i>-substituted ureidocalix[4]arene
 receptors.
;
_journal_issue                   43
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8669
_journal_page_last               8678
_journal_paper_doi               10.1039/d4ob01441c
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C49 H61.00 N3 O9'
_chemical_formula_sum            'C49 H61 N3 O9'
_chemical_formula_weight         836.04
_chemical_melting_point          417.5(15)
_chemical_name_common            'ureido receptor, calix[4]arene'
_chemical_name_systematic
'4-{N?-(4-nitrophenyl)ureido}-25,26,27,28-tetrapropoxy-calix[4]arene (cone)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.430(2)
_cell_angle_beta                 106.068(2)
_cell_angle_gamma                95.002(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3111(4)
_cell_length_b                   15.9194(7)
_cell_length_c                   16.2178(7)
_cell_measurement_reflns_used    9757
_cell_measurement_temperature    180
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      2.83
_cell_volume                     2264.31(17)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Apex4 (Bruker AXS, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            163208
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         68.550
_diffrn_reflns_theta_min         2.832
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             895.999
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0003701
_refine_ls_shift/su_mean         0.0000366
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 1.91P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1465
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1462
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                7054
_reflns_number_total             8291
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.92
_oxford_diffrn_Wilson_scale      32.95
_oxford_refine_ls_scale          0.18764(11)
_cod_data_source_file            d4ob01441c2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '416-419' was changed to
'417.5(15)' -- the average value was taken and precision was
estimated.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160166.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C49 H61.00 N3 O9'
_cod_database_code               7160166
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0632
_reflns_number_all               8282