Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis.
Shi, Ming W.; Thomas, Sajesh P.; Hathwar, Venkatesha R.; Edwards, Alison J.; Piltz, Ross O.; Jayatilaka, Dylan; Koutsantonis, George A.; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.; Spackman, Mark A.; Journal of the American Chemical Society 141 (2019) 3965–3976; doi:10.1021/jacs.8b12927

data_4128536
_publ_contact_author
;
 Mr. Ming Wen Shi
 School of chemistry and biochemistry
 The University of Western Australia
 Crawley WA 6009
 Australia
;
_publ_section_title
;
 Measurement of Electric Fields Experienced by Urea Guest Molecules in the
 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point
 for Electric-Field-Assisted Catalysis.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3965
_journal_page_last               3976
_journal_paper_doi               10.1021/jacs.8b12927
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C12 H24 O6, 5(C1 H4 N2 O1)'
_chemical_formula_sum            'C17 H44 N10 O11'
_chemical_formula_weight         564.62
_chemical_name_common            '18-crown-6 pentakis(urea)'
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclo-octadecane pentakis(urea) clathrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '14-Apr-04 T11:14:02-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 108.527(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8250(3)
_cell_length_b                   8.25020(10)
_cell_length_c                   20.6233(4)
_cell_measurement_reflns_used    47042
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      18.046
_cell_measurement_theta_min      0.420
_cell_volume                     2875.68(16)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measurement_device_type  'Image plate'
_diffrn_radiation_probe          synchrotron
_diffrn_radiation_source         SPring-8,BL02B1
_diffrn_radiation_type           Synchrotron,monochromatic
_diffrn_radiation_wavelength     0.24783
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            163389
_diffrn_reflns_theta_full        18.04642
_diffrn_reflns_theta_max         18.046
_diffrn_reflns_theta_min         0.420
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.108
_refine_diff_density_rms         0.026
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         37623
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.014
_refine_ls_R_Fsqd_factor         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                39591
_reflns_number_total             47042
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja8b12927_si_002.cif
_cod_data_source_block           18c6urea
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4128536