An Ideal <i>C</i><sub>3</sub>-Symmetric Sulfate Complex: Molecular Recognition of Oxoanions by <i>m</i>-Nitrophenyl- and Pentafluorophenyl-Functionalized Hexaurea Receptors.
Portis, Bobby; Mirchi, Ali; Emami Khansari, Maryam; Pramanik, Avijit; Johnson, Corey R.; Powell, Douglas R.; Leszczynski, Jerzy; Hossain, Md Alamgir; ACS omega 2 (2017) 5840–5849; doi:10.1021/acsomega.7b01115

data_4516924
_publ_section_title
;
 An Ideal <i>C</i><sub>3</sub>-Symmetric Sulfate Complex: Molecular
 Recognition of Oxoanions by <i>m</i>-Nitrophenyl- and
 Pentafluorophenyl-Functionalized Hexaurea Receptors.
;
_journal_issue                   9
_journal_name_full               'ACS omega'
_journal_page_first              5840
_journal_page_last               5849
_journal_paper_doi               10.1021/acsomega.7b01115
_journal_volume                  2
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H48 N16 O12, O4 S, 2(C16 H36 N)'
_chemical_formula_sum            'C80 H120 N18 O16 S'
_chemical_formula_weight         1621.99
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.389(2)
_cell_length_b                   27.389(2)
_cell_length_c                   9.7549(7)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.27
_cell_volume                     6337.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50226
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.878
_diffrn_reflns_theta_min         2.257
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       block
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.07(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1420
_refine_ls_number_reflns         14912
_refine_ls_number_restraints     2230
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1220P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2007
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.944
_reflns_number_gt                9977
_reflns_number_total             14912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01115_si_002.cif
_cod_data_source_block           14005
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        6337.3(10)
_cod_database_code               4516924
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-3
_shelx_res_checksum              59361
_shelx_hkl_checksum              90571