Acridinone-based anion transporters.
McNaughton, Daniel A.; Macreadie, Lauren K.; Gale, Philip A.; Organic & biomolecular chemistry 19 (2021) 9659–9674; doi:10.1039/d1ob01545a

data_7158298
_publ_section_title
;
 Acridinone-based anion transporters.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              9659
_journal_page_last               9674
_journal_paper_doi               10.1039/d1ob01545a
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         '2(C2 H6 O S), C27 H19 N7 O7'
_chemical_formula_sum            'C31 H31 N7 O9 S2'
_chemical_formula_weight         709.75
_chemical_name_common            1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone
_chemical_name_systematic        1,9-bis-(4-nitrophenyl)urea-9(10H)-acridinone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.29(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.069(2)
_cell_length_b                   19.863(4)
_cell_length_c                   14.418(3)
_cell_measurement_reflns_used    56202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.180
_cell_measurement_theta_min      1.747
_cell_volume                     3164.8(11)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.832
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56202
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.180
_diffrn_reflns_theta_min         1.747
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.1079
_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^)+(0.1710P)^2^+3.9225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3095
_refine_ls_wR_factor_ref         0.3192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7428
_reflns_number_total             9277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob01545a2.cif
_cod_data_source_block           DM303
_cod_depositor_comments          'Adding full bibliography for 7158298.cif.'
_cod_database_code               7158298
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-S2 \\sim S2-C31
 with sigma of 0.02
 C31A-S2A \\sim S2A-C30A
 with sigma of 0.02
3. Others
 Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(1)
 Fixed Sof: S2(0.5) S2A(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C30A(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N5(H5), C3(H3A), C5(H5A), C27(H27), C23(H23), C6(H6A),
 C2(H2A), C24(H24), C26(H26), C18(H18), C9(H9), C17(H17), C16(H16), C11(H11),
 C10(H10)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31A(H31A,H31B,
 H31C), C31(H31D,H31E,H31F), C30A(H30D,H30E,H30F)
;
_shelx_res_checksum              16449
_olex2_submission_special_instructions 'No special instructions were received'