Bis(<i>N</i>-{bis[methyl(phenyl)amino]phosphoryl}-2,2,2-trichloroacetamide)dinitratodioxidouranium(VI)
Znovjyak, Kateryna O.; Ovchynnikov, Vladimir A.; Sliva, Tetyana Yu.; Shishkina, Svitlana V.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 66 (2010) m306–; doi:10.1107/S1600536810005611

data_2225210
_publ_section_title
Bis(<i>N</i>-{bis[methyl(phenyl)amino]phosphoryl}-2,2,2-trichloroacetamide)dinitratodioxidouranium(VI)
_journal_coeditor_code           CV2695
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m306
_journal_paper_doi               10.1107/S1600536810005611
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[U  (N O3)2O2 (C16 H17 Cl3 N3 O2 P)2]'
_chemical_formula_moiety         'C32 H34 Cl6 N8 O12 P2 U'
_chemical_formula_sum            'C32 H34 Cl6 N8 O12 P2 U'
_chemical_formula_weight         1235.34
_chemical_name_systematic
;
Bis(<i>N</i>-{bis[methyl(phenyl)amino]phosphoryl}-2,2,2-
trichloroacetamide)dinitratodioxidouranium(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 97.421(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2180(4)
_cell_length_b                   16.2228(6)
_cell_length_c                   28.4327(7)
_cell_measurement_reflns_used    37686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.92
_cell_measurement_theta_min      2.91
_cell_volume                     4673.7(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24426
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.948
_exptl_absorpt_correction_T_max  0.5057
_exptl_absorpt_correction_T_min  0.3012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                7638
_reflns_number_total             10643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2695.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225210
_cod_database_fobs_code          2225210