Solvent effects in solvo-hydrothermal synthesis of uranyl ion complexes with 1,3-adamantanediacetate
Thuéry, Pierre; Harrowfield, Jack; CrystEngComm 17 (2015) 4006–; doi:10.1039/C5CE00401B

data_7220263
_publ_section_title
;
 Solvent effects in solvo-hydrothermal synthesis of uranyl ion complexes
 with 1,3-adamantanediacetate
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4006
_journal_paper_doi               10.1039/C5CE00401B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C17 H25 N O7 U'
_chemical_formula_weight         593.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.063(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4491(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.70
_cell_volume                     2022.1(3)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
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_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two \f and five \w scans with 2\% steps (465 frames)'
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            55830
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.696
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    8.063
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.937
_refine_diff_density_min         -3.399
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3835
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_refine_ls_R_factor_all          0.0944
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+36.8933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.1927
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3104
_reflns_number_total             3835
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7220260--7220264.cif.'
_cod_database_code               7220263
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_shelx_res_checksum              4536