A selective uranium extraction agent prepared by polymer imprinting
Saunders, Gregory D.; Foxon, Simon P.; Walton, Paul H.; Joyce, Malcolm J.; Port, Simon N.; Chemical Communications  (2000) 273–; doi:10.1039/a909691d

data_7110811
_publ_contact_author
; Paul H Walton
  Department of Chemistry
  University of York
  Heslington
  York
  UK
  YO10 5DD 
;
_publ_section_title
;
 A selective uranium extraction agent prepared by polymer imprinting
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              273
_journal_paper_doi               10.1039/a909691d
_journal_year                    2000
_chemical_formula_sum            'C42 H34 Cl2 O8 P2 U'
_chemical_formula_weight         1037.56
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-09-22
_audit_creation_method           SHELXL-97
_audit_update_record
;
?
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.735(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.927(3)
_cell_length_b                   8.8708(12)
_cell_length_c                   15.795(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      5.6
_cell_measurement_theta_min      4.5
_cell_volume                     2072.5(6)
_computing_cell_refinement       'MSC/AFC (Diffractometer Control)'
_computing_data_collection       'MSC/AFC (Diffractometer Control)'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF94 (Beurskens, P.T.,et al, 1992)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06086
_diffrn_orient_matrix_UB_12      0.01652
_diffrn_orient_matrix_UB_13      -0.01822
_diffrn_orient_matrix_UB_21      -0.02453
_diffrn_orient_matrix_UB_22      -0.03010
_diffrn_orient_matrix_UB_23      -0.05962
_diffrn_orient_matrix_UB_31      -0.01627
_diffrn_orient_matrix_UB_32      0.10737
_diffrn_orient_matrix_UB_33      -0.01399
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8443
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.25
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                3038
_reflns_number_total             3920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909691dsup1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2072.4(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7110811