Chiral Uranium Phosphonates Constructed from Achiral Units with High Porosity Frameworks
Juan Diwu; Thomas Albrecht-Schmitt; Chem.Commun. 48 (2012) 3827–; doi:10.1039/c2cc30519d

data_7107546
_publ_section_title
;
 Chiral Uranium Phosphonates Constructed from Achiral Units with High
 Porosity Frameworks
;
_journal_name_full               Chem.Commun.
_journal_page_first              3827
_journal_paper_doi               10.1039/c2cc30519d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'K[N(C2H5)4](UO2)3[CH2(PO3)2]2(H2O)2 1.5H2O'
_chemical_formula_sum            'C4 H8 K2 O43 P8 U6'
_chemical_formula_weight         2498.24
_chemical_name_common
'Potassium tetraethylamine uranyl methylenediphosphonate hydrate'
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.613(3)
_cell_length_b                   9.0805(11)
_cell_length_c                   12.8303(16)
_cell_measurement_reflns_used    6644
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      1.59
_cell_volume                     2751.0(6)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_source         'Imus microfocused'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6644
_diffrn_reflns_theta_full        28.64
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    18.075
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.011
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.254
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.426(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6644
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                5839
_reflns_number_total             6644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30519d.txt
_cod_data_source_block           KUC1P2-1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2751.1(6)
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7107546