Uranyl Carboxyphosphonates Derived from Hydrothermal in Situ Ligand Reaction: Syntheses, Structures, and Computational Investigations.
Wu, Dai; Bai, Xiaojing; Tian, Hong-Rui; Yang, Weiting; Li, Zewen; Huang, Qing; Du, Shiyu; Sun, Zhong-Ming; Inorganic chemistry 54 (2015) 8617–8624; doi:10.1021/acs.inorgchem.5b01266

data_4344082
_publ_section_title
;
 Uranyl Carboxyphosphonates Derived from Hydrothermal in Situ Ligand
 Reaction: Syntheses, Structures, and Computational Investigations.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8617
_journal_page_last               8624
_journal_paper_doi               10.1021/acs.inorgchem.5b01266
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H11 N2 O15 P2 U2'
_chemical_formula_weight         973.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.127(3)
_cell_angle_beta                 95.109(2)
_cell_angle_gamma                105.974(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7561(13)
_cell_length_b                   10.2852(14)
_cell_length_c                   11.0465(14)
_cell_measurement_temperature    296(2)
_cell_volume                     1053.9(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6575
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         1.864
_exptl_absorpt_coefficient_mu    15.581
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.0893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.1120
_exptl_transmission_factor_min   0.0893
_refine_diff_density_max         2.784
_refine_diff_density_min         -2.677
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4111
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0509
_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^)+67.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3479
_reflns_number_total             4111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01266_si_002.cif
_cod_data_source_block           DPTP-U2
_cod_depositor_comments
'Adding full bibliography for 4344081--4344083.cif.'
_cod_database_code               4344082
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              14022
_shelx_hkl_checksum              69578