Variability of structural motifs in the crystal structure of U(VI) complexes with p-methoxybenzoic acid
Andreev, Grigory; Budantseva, Nina; Levtsova, Anastasiya; CrystEngComm  (2020) –; doi:10.1039/D0CE00681E

data_7240779
_publ_section_title
;
 Variability of structural motifs in the crystal structure of U(VI)
 complexes with p-methoxybenzoic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00681E
_journal_year                    2020
_chemical_formula_sum            'C90 H88 N4 O40 U4'
_chemical_formula_weight         2817.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.1990(10)
_cell_angle_beta                 83.7980(10)
_cell_angle_gamma                84.0170(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6028(2)
_cell_length_b                   12.4495(3)
_cell_length_c                   20.1988(5)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      3.34
_cell_volume                     2349.37(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_min         2.974
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.966
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         17812
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13499
_reflns_number_total             17812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00681e2.cif
_cod_data_source_block           u5_CCDC1
_cod_database_code               7240779
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              47033