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_7223966
_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_sum            'C6 H12 O9 U'
_chemical_formula_weight         466.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-02 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 148.27(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6745(18)
_cell_length_b                   12.4709(4)
_cell_length_c                   16.003(2)
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.5569
_cell_measurement_theta_min      3.1223
_cell_volume                     1225.3(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5953
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    13.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1909
_exptl_crystal_size_mid          0.0848
_exptl_crystal_size_min          0.0229
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                2193
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01957e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7223964--7223968.cif.'
_cod_original_cell_volume        1225.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7223966