Design, Synthesis, and Characterization of a Bifunctional Chelator with Ultrahigh Capacity for Uranium Uptake from Seawater Simulant
Piechowicz, Marek; Abney, Carter W.; Zhou, Xin; Thacker, Nathan C.; Li, Zhong; Lin, Wenbin; Industrial & Engineering Chemistry Research 55 (2016) 4170–; doi:10.1021/acs.iecr.5b03304

data_1540735
_publ_section_title
;
 Design, Synthesis, and Characterization of a Bifunctional Chelator with
 Ultrahigh Capacity for Uranium Uptake from Seawater Simulant
;
_journal_issue                   15
_journal_name_full
'Industrial &amp; Engineering Chemistry Research'
_journal_page_first              4170
_journal_paper_doi               10.1021/acs.iecr.5b03304
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C14 H12 N2 O4'
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2721(15)
_cell_length_b                   12.9900(19)
_cell_length_c                   9.3830(14)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.74
_cell_measurement_theta_min      2.31
_cell_volume                     1252.0(3)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19889
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        18.419
_diffrn_reflns_theta_max         18.419
_diffrn_reflns_theta_min         1.470
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.014
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             568
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 1003 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4369
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0510P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.851
_reflns_Friedel_fraction_full    0.902
_reflns_Friedel_fraction_max     0.902
_reflns_number_gt                3000
_reflns_number_total             4369
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ie5b03304_si_001.cif
_cod_data_source_block           bfc_paper3
_cod_depositor_comments          'Adding full bibliography for 1540735.cif.'
_cod_database_code               1540735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C4(H4A), C12(H12), C11(H11), C3(H3), C10(H10)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_shelx_res_checksum              12390
_shelx_hkl_checksum              38370
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'