Successful Coupling of a Bis-Amidoxime Uranophile with a Hydrophilic Backbone for Selective Uranium Sequestration.
Piechowicz, Marek; Abney, Carter W.; Thacker, Nathan C.; Gilhula, James C.; Wang, Youfu; Veroneau, Samuel S.; Hu, Aiguo; Lin, Wenbin; ACS applied materials & interfaces 9 (2017) 27894–27904; doi:10.1021/acsami.7b04656

data_4514181
_publ_section_title
;
 Successful Coupling of a Bis-Amidoxime Uranophile with a Hydrophilic
 Backbone for Selective Uranium Sequestration.
;
_journal_issue                   33
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27894
_journal_page_last               27904
_journal_paper_doi               10.1021/acsami.7b04656
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety
'0.1(Cl), 0.05(C14 H14 N4 O3), 0.05(C14 H15 N4 O3), 0.05(H2 O), 0.05(C6 H14.49 N)'
_chemical_formula_sum            'C1.74 H2.33 Cl0.1 N0.46 O0.36'
_chemical_formula_weight         39.14
_chemical_name_systematic        Bis-AO
_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     dual
_audit_creation_date             2017-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                106.8850(10)
_cell_angle_beta                 108.7230(10)
_cell_angle_gamma                94.0300(10)
_cell_formula_units_Z            39
_cell_length_a                   11.5039(5)
_cell_length_b                   13.4991(6)
_cell_length_c                   13.6851(6)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.061
_cell_measurement_theta_min      2.33
_cell_volume                     1894.35(15)
_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      296.15
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.764
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_wavelength     0.43128
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.764
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36211
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        14.997
_diffrn_reflns_theta_max         21.061
_diffrn_reflns_theta_min         1.153
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             805
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.29(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         14041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+0.3790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11833
_reflns_number_total             14041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b04656_si_002.cif
_cod_data_source_block           bisao_cno
_cod_original_cell_volume        1894.35(14)
_cod_original_formula_sum        'C1.74 H2.33 Cl0.10 N0.46 O0.36'
_cod_database_code               4514181
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(H01I)=FVAR(1)
3.a Free rotating group:
 O009(H00L,H00N)
3.b Rotating group:
 N00E(H00F,H00G), N00G(H00C,H00E)
3.c Ternary CH refined with riding coordinates:
 N00I(H00J)
3.d Secondary CH2 refined with riding coordinates:
 C01B(H01B,H01C), C01C(H01D,H01E)
3.e Aromatic/amide H refined with riding coordinates:
 N00D(H00D), C00K(H00K), C00M(H00M), C00O(H00O), C00T(H00T), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C014(H014),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A)
3.f X=CH2 refined with riding coordinates:
 N00F(H00A,H00B), N00H(H00H,H00I)
3.g Idealised Me refined as rotating group:
 C01D(H01F,H01G,H01H), C01F(H01J,H01K,H01L), C1(H1A,H1B,H1C), C1A(H1AA,H1AB,
 H1AC)
3.h Idealised tetrahedral OH refined as rotating group:
 O005(H005), O006(H006), O007(H007), O008(H008)
;
_olex2_submission_special_instructions 'No special instructions were received'