Potassium and magnesium succinatouranilates ‒ Synthesis and crystal structure
Novikov, S.A.; Grigoriev, M.S.; Serezhkina, L.B.; Serezhkin, V.N.; Journal of Solid State Chemistry 248 (2017) 178–182; doi:10.1016/j.jssc.2017.02.010

data_1560597
_publ_section_title
;
 Potassium and magnesium succinatouranilates -- Synthesis and crystal
 structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              178
_journal_page_last               182
_journal_paper_doi               10.1016/j.jssc.2017.02.010
_journal_volume                  248
_journal_year                    2017
_chemical_formula_sum            'C12 H12 K2 O16 U2'
_chemical_formula_weight         966.48
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9637(3)
_cell_length_b                   9.9637(3)
_cell_length_c                   40.898(3)
_cell_measurement_reflns_used    19040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      4.090
_cell_volume                     4060.2(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            19040
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         4.090
_exptl_absorpt_coefficient_mu    16.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_density_diffrn    3.162
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.559
_exptl_transmission_factor_min   0.339
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0100P)^2^+19.4912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0415
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2416
_reflns_number_total             2954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2017-248-178-1.cif
_cod_data_source_block           s155
_cod_original_cell_volume        4060.1(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1560597
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.559
_shelxl_version_number           2014-3
_shelx_res_checksum              35596
_shelx_hkl_checksum              49415