Structural diversity of uranyl acrylates
Klepov, Vladislav V.; Vologzhanina, Anna V.; Alekseev, Evgeny V.; Pushkin, Denis V.; Serezhkina, Larisa B.; Sergeeva, Olga A.; Knyazev, Aleksandr V.; Serezhkin, Viktor N.; CrystEngComm 18 (2016) 1723–; doi:10.1039/C5CE01957E

data_7223967
_publ_section_title
;
 Structural diversity of uranyl acrylates
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1723
_journal_paper_doi               10.1039/C5CE01957E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C6 H10 O8 U'
_chemical_formula_sum            'C6 H10 O8 U'
_chemical_formula_weight         448.17
_chemical_name_common            Bis(acrylato-O,O')(diaqua)(dioxo)uranium(vi)
_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   mixed
_audit_creation_date             2015-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.093(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7059(10)
_cell_length_b                   7.7322(7)
_cell_length_c                   13.5945(12)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.08
_cell_volume                     1075.65(17)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  apex
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.141
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    15.111
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.079
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+2.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1086
_reflns_number_total             3131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01957e2.cif
_cod_data_source_block           fin
_cod_depositor_comments
'Adding full bibliography for 7223964--7223968.cif.'
_cod_database_code               7223967
_shelxl_version_number           2014-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(O4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.006
Uanis(O7) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(C3) = Uanis(C4)
Uanis(O5) = Uanis(O8)
3.a Riding coordinates:
 O5(H5A,H5B), O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5)
3.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B)
;
_shelx_res_checksum              31051
_olex2_submission_special_instructions 'No special instructions were received'