Advancing understanding of actinide(iii) (Ac, Am, Cm) aqueous complexation chemistry
Jones, Zachary R.; Livshits, Maksim Y.; White, Frankie D.; Dalodière, Elodie; Ferrier, Maryline G.; Lilley, Laura M.; Knope, Karah E.; Kozimor, Stosh A.; Mocko, Veronika; Scott, Brian L.; Stein, Benjamin W.; Wacker, Jennifer N.; Woen, David H.; Chemical Science 12 (2021) 5638–5654; doi:10.1039/D1SC00233C

data_1561099
_publ_section_title
;
 Advancing understanding of actinide(iii) (Ac, Am, Cm) aqueous
 complexation chemistry
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5638
_journal_page_last               5654
_journal_paper_doi               10.1039/D1SC00233C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety
'Cm H2O 3(C2 O2 H3) 2(C2 O2 H3) 2(N H4) + [solvent]'
_chemical_formula_sum            'C10 H25 Cm N2 O11'
_chemical_formula_weight         593.51
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-14 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7801(3)
_cell_length_b                   15.0056(7)
_cell_length_c                   20.4890(10)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.42
_cell_volume                     2067.92(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0321
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32150
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.271
_diffrn_reflns_theta_min         2.715
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1074 before and 0.0468 after correction.
The Ratio of minimum to maximum transmission is 0.6662.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            lemonade
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.823
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+2.2266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4603
_reflns_number_total             5093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00233c2.cif
_cod_data_source_block           cmoac_1
_cod_depositor_comments
'Adding full bibliography for 1561098--1561100.cif.'
_cod_original_formula_sum        'Cm O11 N2 C10 H25'
_cod_database_code               1561099
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 N1(H1D,H1E,H1F), N1(H1G), N2(H2A,H2B,H2C), N2(H2D)
2.b Free rotating group:
 O11(H11A,H11B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C), C9(H9A,
 H9B,H9C)
;
_shelx_res_checksum              90664
_shelx_fab_checksum              60270
_olex2_submission_special_instructions 'No special instructions were received'