Dinitratodioxo[3-(triphenylphosphonio)propionato]uranium(VI)
Yang, Lin; Jiang, Ning-Yi; Chen, Xue-Hui; Li, Song-Lin; Acta Crystallographica Section E 61 (2005) m2578–m2579; doi:10.1107/S1600536805036032

data_2207612
_publ_section_title
;
 Dinitratodioxo[3-(triphenylphosphonio)propionato]uranium(VI)
;
_journal_coeditor_code           NG6220
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2578
_journal_page_last               m2579
_journal_paper_doi               10.1107/S1600536805036032
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[U (N O3)2 O2 (C21 H19 O2 P)]'
_chemical_formula_moiety         '(U O2 2+) , (C21 H19 O2 P) , (N O3 1-)2'
_chemical_formula_sum            'C21 H19 N2 O10 P U'
_chemical_formula_weight         728.38
_chemical_name_systematic
;
Dinitratodioxo[3-(triphenylphosphonio)propionato]uranium(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.880(3)
_cell_length_b                   9.860(5)
_cell_length_c                   17.962(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2447.2(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.755
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scan (North <i>et al.</i>,  1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0124P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3239
_reflns_number_total             4808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6220.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2447(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207612
_cod_database_fobs_code          2207612