A reduction series of neodymium supported by pyridine(diimine) ligands.
Galley, Shane S.; Pattenaude, Scott A.; Higgins, Robert F.; Tatebe, Caleb J.; Stanley, Dalton A.; Fanwick, Phillip E.; Zeller, Matthias; Schelter, Eric J.; Bart, Suzanne C.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8021–8025; doi:10.1039/c9dt00679f

data_7049851
_publ_section_title
;
 A reduction series of neodymium supported by pyridine(diimine) ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8021
_journal_page_last               8025
_journal_paper_doi               10.1039/c9dt00679f
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H47 I2 N3 Nd1 O2, 2(C6 H6)'
_chemical_formula_sum            'C47 H59 I2 N3 Nd O2'
_chemical_formula_weight         1096.01
_chemical_name_common            s
_chemical_name_systematic        PDINdI2(THF)2
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.339(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0654(9)
_cell_length_b                   15.4966(7)
_cell_length_c                   14.2383(15)
_cell_measurement_reflns_used    17698
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      1.963
_cell_volume                     2289.3(3)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10043
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         1.963
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    2.521
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 3235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.6948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                8589
_reflns_number_total             10043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00679f2.cif
_cod_data_source_block           SAP208_2019
_cod_depositor_comments
'Adding full bibliography for 7049851--7049854.cif.'
_cod_database_code               7049851
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.417
_shelx_estimated_absorpt_t_max   0.583
_shelx_res_checksum              27421