Comparison of Thorium(IV) and Uranium(VI) Carboxyphosphonates
Pius O. Adelani; Thomas E. Albrecht-Schmitt; Inorganic Chemistry 49 (2010) 5701–5705; doi:10.1021/ic1006132

data_4315816
_publ_section_title
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 Comparison of Thorium(IV) and Uranium(VI) Carboxyphosphonates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5701
_journal_page_last               5705
_journal_paper_doi               10.1021/ic1006132
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C14 H14 O14 P2 U'
_chemical_formula_sum            'C14 H14 O14 P2 U'
_chemical_formula_weight         706.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-03-11 # Formatted by publCIF
;
_cell_angle_alpha                90.981(2)
_cell_angle_beta                 95.009(2)
_cell_angle_gamma                106.399(2)
_cell_formula_units_Z            1
_cell_length_a                   5.5126(13)
_cell_length_b                   6.7658(15)
_cell_length_c                   13.762(3)
_cell_measurement_reflns_used    4047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.97
_cell_volume                     490.05(19)
_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'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5735
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         na
_exptl_absorpt_coefficient_mu    8.518
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.2278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2308
_reflns_number_total             2309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1006132_si_002_2.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' 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 
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_cod_original_cell_volume        490.07(19)
_cod_database_code               4315816