Role of Ammonium Ions in the Formation of Ammonium Uranyl Peroxides and Uranyl Peroxo-oxalates
Blanchard, Florent; Ellart, Marine; Rivenet, Murielle; Vigier, Nicolas; Hablot, Isabelle; Morel, Bertrand; Grandjean, Stéphane; Abraham, Francis; Crystal Growth & Design 16 (2015) 200–; doi:10.1021/acs.cgd.5b01090

data_4516465
_publ_section_title
;
 Role of Ammonium Ions in the Formation of Ammonium Uranyl Peroxides and
 Uranyl Peroxo-oxalates
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              200
_journal_paper_doi               10.1021/acs.cgd.5b01090
_journal_volume                  16
_journal_year                    2015
_chemical_formula_moiety         'O168 U32, 0.71(U), 20(N), 4(O)'
_chemical_formula_sum            'N20 O172 U32.71'
_chemical_formula_weight         10816.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_audit_creation_date             2015-06-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.1276(8)
_cell_length_b                   20.9557(9)
_cell_length_c                   35.3447(16)
_cell_measurement_reflns_used    3042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.671
_cell_measurement_theta_min      2.260
_cell_volume                     14167.3(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
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_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            28692
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.302
_diffrn_reflns_theta_min         1.130
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    18.691
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             9050
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.014
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         6245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1266P)^2^+1792.3038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3932
_reflns_number_total             6245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01090_si_002.cif
_cod_data_source_block           u32R
_cod_database_code               4516465
_shelxl_version_number           2014-3
_olex2_refinement_description
;
;
_shelx_res_checksum              95174
_shelx_hkl_checksum              78137
_olex2_submission_special_instructions 'No special instructions were received'