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_7049853
_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_sum            'C31 H39 I3 N3 Nd O'
_chemical_formula_weight         994.59
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   DIFMAPS
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2019-03-28 deposited with the CCDC.    2019-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4083(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8314(7)
_cell_length_b                   16.2124(8)
_cell_length_c                   20.5519(13)
_cell_measurement_reflns_used    5634
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.8223
_cell_measurement_theta_min      2.3054
_cell_volume                     3510.6(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2016.9-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            91004
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.860
_diffrn_reflns_theta_min         2.513
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    4.143
_exptl_absorpt_correction_T_max  0.1003
_exptl_absorpt_correction_T_min  0.0581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.42
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5889
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         11017
_refine_ls_number_restraints     523
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0326P)^2^+10.2951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8292
_reflns_number_total             11017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00679f2.cif
_cod_data_source_block           ssg0324NdI3thf_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'DIRECT' changed to 'direct'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049851--7049854.cif.
;
_cod_database_code               7049853
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              65653