Synthesis, structure, and spectroscopic characterization of three uranyl phosphates with unique structural units
Wylie, Ernest M.; Dawes, Colleen M.; Burns, Peter C.; Journal of Solid State Chemistry 196 (2012) 482–488; doi:10.1016/j.jssc.2012.07.020

data_1562911
_publ_section_title
;
 Synthesis, structure, and spectroscopic characterization of three uranyl
 phosphates with unique structural units
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              482
_journal_page_last               488
_journal_paper_doi               10.1016/j.jssc.2012.07.020
_journal_volume                  196
_journal_year                    2012
_chemical_formula_structural     Zn4(OH)2((UO2)(PO4)2(OH)2(H20))
_chemical_formula_sum            'H6 O15 P2 U Zn4'
_chemical_formula_weight         807.58
_chemical_name_systematic
; 
zinc uranyl diphosphate oxyhydrate
;
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8817(7)
_cell_length_b                   6.6109(5)
_cell_length_c                   19.5693(15)
_cell_measurement_temperature    293
_cell_volume                     1149.03(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER AXS Apex-1 CCD-4k'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14335
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    22.646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Version 2.03'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.668
_exptl_crystal_density_method    none
_exptl_crystal_description       Tablet
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1336
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.757
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0622
_reflns_number_gt                1233
_reflns_number_total             1336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-482.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_database_code               1562911