Design and synthesis of a chiral uranium-based microporous metal organic framework with high SHG efficiency and sequestration potential for low-valent actinides.
Wang, Yanlong; Li, Yuxiang; Bai, Zhuanling; Xiao, Chengliang; Liu, Zhiyong; Liu, Wei; Chen, Lanhua; He, Weiwei; Diwu, Juan; Chai, Zhifang; Albrecht-Schmitt, Thomas E; Wang, Shuao; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18810–18814; doi:10.1039/c5dt02337h

data_7036684
_publ_section_title
;
 Design and synthesis of a chiral uranium-based microporous metal organic
 framework with high SHG efficiency and sequestration potential for
 low-valent actinides.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18810
_journal_page_last               18814
_journal_paper_doi               10.1039/c5dt02337h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         UO2(C21O7H12P)(O0.5)
_chemical_formula_sum            'C42 H24 O19 P2 U2'
_chemical_formula_weight         1370.61
_chemical_melting_point          ?
_chemical_name_common            SCU-3
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.552(3)
_cell_length_b                   21.898(4)
_cell_length_c                   25.297(4)
_cell_measurement_reflns_used    4238
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.87
_cell_measurement_theta_min      2.13
_cell_volume                     10831(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  apex2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10758
_diffrn_reflns_theta_full        18.87
_diffrn_reflns_theta_max         18.87
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    3.048
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            'YELLOW '
_exptl_crystal_density_diffrn    0.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BULK
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0878P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3336
_reflns_number_total             4238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02337h2.cif
_cod_data_source_block           a-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036684.cif.
;
_cod_original_cell_volume        10830(3)
_cod_database_code               7036684