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_7049852
_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_formula_moiety         'C62 H78 N6 Nd2 O2, C4 H10 O'
_chemical_formula_sum            'C66 H88 N6 Nd2 O3'
_chemical_formula_weight         1301.90
_chemical_name_systematic        '[PDINd(THF)]2'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-13 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.319(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2456(5)
_cell_length_b                   15.8225(9)
_cell_length_c                   16.9949(7)
_cell_measurement_reflns_used    31954
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.352
_cell_measurement_theta_min      4.830
_cell_volume                     3018.9(3)
_computing_cell_refinement       'HKL3000 (Otwinowski & Minor, 1997)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'HKL3000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev761 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type
'Rigaku Rapid II curved image plate diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31954
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.352
_diffrn_reflns_theta_min         4.830
_diffrn_source                   'microfocus X-ray tube'
_exptl_absorpt_coefficient_mu    13.352
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.00113(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5576
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0451P)^2^+13.2199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1422
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             5576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00679f2.cif
_cod_data_source_block           SAP387
_cod_depositor_comments
'Adding full bibliography for 7049851--7049854.cif.'
_cod_database_code               7049852
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.380
_shelx_estimated_absorpt_t_max   0.501
_shelx_res_checksum              42083