The synthesis and characterization of four new uranium(IV) chlorophosphates: UCl₄(POCl₃), [U₂Cl₉][PCl₄], UCl₃(PO₂Cl₂), and U₂Cl₈(POCl₃).
Ward, Matthew D.; Chan, Ian Y.; Lebègue, Sébastien; Ibers, James A.; Inorganic chemistry 53 (2014) 9969–9975; doi:10.1021/ic501781h

data_4341020
_publ_section_title
;
 The synthesis and characterization of four new uranium(IV)
 chlorophosphates: UCl&#x2084;(POCl&#x2083;),
 [U&#x2082;Cl&#x2089;][PCl&#x2084;], UCl&#x2083;(PO&#x2082;Cl&#x2082;),
 and U&#x2082;Cl&#x2088;(POCl&#x2083;).
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9969
_journal_page_last               9975
_journal_paper_doi               10.1021/ic501781h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'Cl9 U2, Cl4 P'
_chemical_formula_sum            'Cl13 P U2'
_chemical_formula_weight         967.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3695(2)
_cell_length_b                   13.4190(3)
_cell_length_c                   16.9609(4)
_cell_measurement_reflns_used    6649
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.209
_cell_measurement_theta_min      2.4015
_cell_volume                     1904.88(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.348
_diffrn_reflns_theta_min         3.110
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    18.862
_exptl_absorpt_correction_T_max  0.6133
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    3.375
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.141
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_exptl_crystal_size_min          0.042
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_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.00060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0115P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2901
_reflns_number_total             3685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501781h_si_001.cif
_cod_data_source_block           '[U2Cl9][PCl4]'
_cod_depositor_comments
'Adding full bibliography for 4341019--4341022.cif.'
_cod_database_code               4341020
_shelxl_version_number           2013-3
_shelx_res_checksum              7107
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