Synthesis, Structure, and Spectroscopy of Rare Earth Hypophosphites. 2. Uranyl Hypophosphite Monohydrate and Uranyl Hypophosphite-Hypophosphorous Acid (1/1)
Peter A. Tanner; Thomas C. W. Mak; Inorganic Chemistry 38 (1999) 6024–6031; doi:10.1021/ic990188r

data_4322541
_publ_section_title
;
 Synthesis, Structure, and Spectroscopy of Rare Earth Hypophosphites. 2.
 Uranyl Hypophosphite Monohydrate and Uranyl Hypophosphite-Hypophosphorous
 Acid (1/1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6024
_journal_page_last               6031
_journal_paper_doi               10.1021/ic990188r
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'H7 O8 P3 U'
_chemical_formula_weight         466.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1580(10)
_cell_length_b                   7.2350(10)
_cell_length_c                   17.532(4)
_cell_measurement_temperature    293(2)
_cell_volume                     907.9(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  2.2202
_diffrn_reflns_av_sigmaI/netI    0.3510
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6979
_diffrn_reflns_theta_max         57.47
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    18.413
_exptl_crystal_density_diffrn    3.409
_exptl_crystal_F_000             832
_refine_diff_density_max         2.312
_refine_diff_density_min         -5.850
_refine_diff_density_rms         0.420
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.382
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.966
_refine_ls_restrained_S_obs      1.373
_refine_ls_R_factor_all          0.3207
_refine_ls_R_factor_obs          0.0737
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1907
_refine_ls_wR_factor_obs         0.1409
_reflns_number_observed          1918
_reflns_number_total             6976
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990188r_1.cif
_cod_data_source_block           uhpa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4322541