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_4516469
_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         '(C10 O40 U5), 10.64(N), 0.632(N O3)'
_chemical_formula_sum            'C10 N11.27 O41.9 U5'
_chemical_formula_weight         2138.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
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_cell_angle_gamma                90
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_cell_length_a                   30.761(4)
_cell_length_b                   22.674(3)
_cell_length_c                   20.944(3)
_cell_measurement_reflns_used    9354
_cell_measurement_temperature    293(2)
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_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      293(2)
_diffrn_detector                 'Bruker APEX2 area detector'
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 microsource'
_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  0.0583
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
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_diffrn_reflns_number            154750
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.334
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    13.155
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_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         14203
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_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0558
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+159.8295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11049
_reflns_number_total             14203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01090_si_002.cif
_cod_data_source_block           U5Ox5'
_cod_original_formula_sum        'C10 N11.27 O41.90 U5'
_cod_database_code               4516469
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Others
 Sof(N15)=Sof(O41)=Sof(O42)=Sof(O43)=FVAR(1)
 Fixed Sof: N9(0.44) N10(0.44) N11(0.44) N12(0.44) N13(0.44) N14(0.44)
;
_shelx_res_checksum              84898
_shelx_hkl_checksum              42135
_olex2_submission_special_instructions 'No special instructions were received'