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_4516471
_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         'C8 O22 U2, 6(N), 2(O)'
_chemical_formula_sum            'C8 N6 O24 U2'
_chemical_formula_weight         1040.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2015-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                109.825(7)
_cell_angle_beta                 105.333(7)
_cell_angle_gamma                102.263(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0403(11)
_cell_length_b                   13.565(2)
_cell_length_c                   14.163(2)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.427
_cell_measurement_theta_min      2.786
_cell_volume                     1321.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_detector                 'Bruker APEX2 area detector'
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_diffrn_measured_fraction_theta_max 0.983
_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
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_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.991
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36562
_diffrn_reflns_point_group_measured_fraction_full 0.991
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.592
_diffrn_reflns_theta_min         1.642
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    12.348
_exptl_absorpt_correction_T_max  0.734
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4747
_reflns_number_total             6024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01090_si_002.cif
_cod_data_source_block           u2ox4
_cod_database_code               4516471
_shelxl_version_number           2014-3
_olex2_refinement_description
;
;
_shelx_res_checksum              59490
_shelx_hkl_checksum              11015
_olex2_submission_special_instructions 'No special instructions were received'