Tris-ureas as transmembrane anion transporters.
Olivari, Martina; Montis, Riccardo; Berry, Stuart N.; Karagiannidis, Louise E.; Coles, Simon J.; Horton, Peter N.; Mapp, Lucy K.; Gale, Philip A.; Caltagirone, Claudia; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11892–11897; doi:10.1039/c6dt02046a

data_7039758
_publ_section_title
;
 Tris-ureas as transmembrane anion transporters.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11892
_journal_page_last               11897
_journal_paper_doi               10.1039/c6dt02046a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C29 H22 F6 N6 O3, 2(Cl), 2(C16 H36 N)'
_chemical_formula_sum            'C61 H94 Cl2 F6 N8 O3'
_chemical_formula_weight         1172.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-05-20 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.774(4)
_cell_angle_beta                 93.788(5)
_cell_angle_gamma                96.805(5)
_cell_formula_units_Z            2
_cell_length_a                   11.210(3)
_cell_length_b                   11.448(3)
_cell_length_c                   25.187(8)
_cell_measurement_reflns_used    8733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     3176.6(16)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_data_collection       'CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
scan:
    Number of images: 180
               Slice: -107.0000 - 73.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 0.0000
                 Phi: 0.0000
                 XTD: 45.0197
              2theta: -17.0451
scan:
    Number of images: 91
               Slice: -69.0000 - 22.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: -30.0000
                 XTD: 45.0197
              2theta: -17.0451
scan:
    Number of images: 72
               Slice: -50.0000 - 22.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -72.0000
                 Phi: 150.0000
                 XTD: 45.0197
              2theta: -17.0451
scan:
    Number of images: 100
               Slice: -27.0000 - 73.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: 90.0000
                 XTD: 45.0197
              2theta: -17.0451
scan:
    Number of images: 17
               Slice: -30.0000 - -13.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 54.0000
                 Phi: -60.0000
                 XTD: 45.0197
              2theta: -17.0451
scan:
    Number of images: 96
               Slice: -35.0000 - 61.0000
         Image width: 1.0000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: 72.0000
                 Phi: -120.0000
                 XTD: 45.0197
              2theta: -17.0451
;
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.081434
_diffrn_orient_matrix_UB_12      -0.037341
_diffrn_orient_matrix_UB_13      0.009977
_diffrn_orient_matrix_UB_21      -0.001414
_diffrn_orient_matrix_UB_22      -0.006744
_diffrn_orient_matrix_UB_23      0.088420
_diffrn_orient_matrix_UB_31      -0.013876
_diffrn_orient_matrix_UB_32      -0.037584
_diffrn_orient_matrix_UB_33      0.002020
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Confocal mirrors, VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1136
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42312
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 3.1 b27 (Rigaku, 2013)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         14541
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1214P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2332
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8464
_reflns_number_total             14541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02046a2.cif
_cod_data_source_block           L4Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039757--7039759.cif.
;
_cod_database_code               7039758
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.988
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N3-H3 = N2-H2 = N1-H1 = N4-H4 = N5-H5 = N6-H6
 0.88 with sigma of 0.02
 C42A-C41 = C42-C41
 1.54 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F3, C15, F1, F2, C12, C11, C10, C9, C14, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(H41C)=Sof(H41D)=
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C64(H64A,H64B), C60(H60A,H60B), C52(H52A,H52B), C56(H56A,
 H56B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C43(H43A,H43B),
 C35(H35A,H35B), C45(H45A,H45B), C36(H36A,H36B), C51(H51A,H51B), C37(H37A,H37B),
  C53(H53A,H53B), C55(H55A,H55B), C39(H39A,H39B), C39(H39C,H39D), C57(H57A,
 H57B), C40(H40A,H40B), C59(H59A,H59B), C40A(H40C,H40D), C61(H61A,H61B),
 C41(H41A,H41B), C41(H41C,H41D), C63(H63A,H63B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4A), C5(H5A), C6(H6A), C10(H10), C11(H11), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C27(H27), C28(H28)
5.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C58(H58A,H58B,H58C), C62(H62A,H62B,
 H62C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C),
 C42A(H42D,H42E,H42F), C66(H66A,H66B,H66C)
;
_shelx_res_checksum              72308
_olex2_submission_special_instructions 'No special instructions were received'