Crystallographic structure and crystal field parameters in the [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np, Pu.
Autillo, Matthieu; Islam, Md Ashraful; Jung, Julie; Pilmé, Julien; Galland, Nicolas; Guerin, Laetitia; Moisy, Philippe; Berthon, Claude; Tamain, Christelle; Bolvin, Hélène; Physical chemistry chemical physics : PCCP 22 (2020) 14293–14308; doi:10.1039/d0cp02137g

data_7240623
_publ_section_title
;
 Crystallographic structure and crystal field parameters in the
 [An<sup>IV</sup>(DPA)<sub>3</sub>]<sup>2-</sup> series, An = Th, U, Np,
 Pu.
;
_journal_issue                   25
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14293
_journal_page_last               14308
_journal_paper_doi               10.1039/d0cp02137g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C27 H25 N7 O15 Th'
_chemical_formula_weight         919.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8122(6)
_cell_length_b                   20.4453(11)
_cell_length_c                   15.9721(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.193
_cell_measurement_theta_min      2.142
_cell_volume                     3105.2(3)
_computing_data_collection       'BRUKER APEX III'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            292157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.193
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'Mo-target I?S Mircofocus source'
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11867
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+5.8268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9878
_reflns_number_total             11867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp02137g2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240623--7240626.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240623
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              37443
_shelx_hkl_checksum              90908