PuCl<sub>3</sub>{CoCp[OP(OEt)<sub>2</sub>]<sub>3</sub>}: transuranic elements entering the field of heterometallic molecular chemistry.
Shaw, Thomas E.; Jones, Zachary R.; Adelman, Sara L.; Anderson, Nickolas H.; Bowes, Eric G.; Bauer, Eric D.; Dan, David; Klouda, Jan; Knope, Karah E.; Kozimor, Stosh A.; MacInnes, Molly M.; Mocko, Veronika; Rocha, Francisca R.; Root, Harrison D.; Stein, Benjamin W.; Thompson, Joe D.; Wacker, Jennifer N.; Chemical science 15 (2024) 12754–12764; doi:10.1039/d4sc01767f

data_1572130
_publ_section_title
;
 PuCl<sub>3</sub>{CoCp[OP(OEt)<sub>2</sub>]<sub>3</sub>}: transuranic
 elements entering the field of heterometallic molecular chemistry.
;
_journal_issue                   32
_journal_name_full               'Chemical science'
_journal_page_first              12754
_journal_page_last               12764
_journal_paper_doi               10.1039/d4sc01767f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C17 H35 Cl3 Co O9 P3 Pu'
_chemical_formula_sum            'C17 H35 Cl3 Co O9 P3 Pu'
_chemical_formula_weight         883.64
_chemical_melting_point          ?
_chemical_name_common            Pu(Kl\"aui)Cl3
_chemical_name_systematic        PuCl3{CoCp[OP(OEt)2]3}
_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   geom
_atom_sites_solution_primary     other
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-01-05 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.148(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7630(16)
_cell_length_b                   15.914(2)
_cell_length_c                   18.230(3)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.29
_cell_volume                     3109.9(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93339
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_min         2.118
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    3.085
_exptl_absorpt_correction_T_max  0.0642
_exptl_absorpt_correction_T_min  0.0187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_recrystallization_method 'Solvent layering'
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   0.9772
_exptl_transmission_factor_min   0.7830
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         5704
_refine_ls_number_restraints     1376
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0312P)^2^+11.3396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4805
_reflns_number_total             5704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01767f2.cif
_cod_data_source_block           PuCl3(CoCp(OP(OEt)2)3)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572130.cif.
;
_cod_original_cell_volume        3109.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572130
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.716
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              79462
_shelx_hkl_checksum              48955