Exploring Crown-Ether Functionalization on the Stabilization of Hexavalent Neptunium.
Pyrch, Mikaela; Williams, James; Forbes, Tori; Chemical Communications  (2019) –; doi:10.1039/C9CC04393D

data_7123834
_publ_section_title
;
 Exploring Crown-Ether Functionalization on the Stabilization of
 Hexavalent Neptunium.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04393D
_journal_year                    2019
_chemical_formula_sum            'C120 H188 Cl12 K6 Np3 O42'
_chemical_formula_weight         3673.69
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-06 deposited with the CCDC.    2019-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.278(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4462(13)
_cell_length_b                   20.1311(17)
_cell_length_c                   25.473(2)
_cell_measurement_reflns_used    9766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.34
_cell_volume                     7406.2(11)
_computing_cell_refinement       'APEX3 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'APEX3 (Bruker AXS)'
_computing_molecular_graphics    'CrystalMaker X'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'APEX3 (Bruker AXS)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            123080
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.470
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.649646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (APEX3, Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       blades
_exptl_crystal_F_000             3682
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.516
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         13675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+68.1027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10852
_reflns_number_total             13675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc04393d2.cif
_cod_data_source_block           p2onc_mmp_a
_cod_original_cell_volume        7406.3(11)
_cod_database_code               7123834
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              8765