Organometallic neptunium(III) complexes
Michal S. Dutkiewicz; Joy H. Farnaby; Christos Apostolidis; Eric Colineau; Olaf Walter; Nicola Magnani; Michael G. Gardiner; Jason B. Love; Nikolas Kaltsoyannis; Roberto Caciuffo; Polly L. Arnold; Nature Chemistry 8 (2016) 797–802; doi:10.1038/nchem.2520

data_1552013
_publ_section_title
;
 Organometallic neptunium(III) complexes
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              797
_journal_page_last               802
_journal_paper_doi               10.1038/nchem.2520
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C37 H48 K N2 Np O3'
_chemical_formula_sum            'C37 H48 K N2 Np O3'
_chemical_formula_weight         844.87
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.205(3)
_cell_length_b                   20.025(5)
_cell_length_c                   17.800(4)
_cell_measurement_reflns_used    2723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.309
_cell_volume                     3502.8(16)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_radiation_source         'Microfocus Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_av_unetI/netI     0.1552
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29115
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_min         1.564
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.253
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.009
_refine_diff_density_max         2.817
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0471P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1250
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             8007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nchem.2520-s4.cif
_cod_data_source_block           mdit78a
_cod_original_cell_volume        3502.7(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1552013
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.972
_shelxl_version_number           2013-2
_shelx_res_checksum              37424
_shelx_hkl_checksum              75903