DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(iii) complex with dithiocarbamate and phenanthroline.
Gowda, Vasantha; Laitinen, Risto S.; Telkki, Ville-Veikko; Larsson, Anna-Carin; Antzutkin, Oleg N.; Lantto, Perttu; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19473–19484; doi:10.1039/c6dt03705d

data_7041219
_publ_section_title
;
 DFT calculations in the assignment of solid-state NMR and crystal
 structure elucidation of a lanthanum(iii) complex with dithiocarbamate
 and phenanthroline.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19473
_journal_page_last               19484
_journal_paper_doi               10.1039/c6dt03705d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C27 H38 La N5 S6'
_chemical_formula_weight         763.89
_chemical_name_common
'Lanthanum(III) Diethylditiocarbamato-phenanthroline'
_chemical_name_systematic
;
 tris(N,N-diethyldithiocarbamato)(1,10-phenanthroline)lanthanum(III)
;
_chemical_properties_physical    ', Moisture-sensitive,Hygroscopic'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-10-11 deposited with the CCDC.
2016-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.96(3)
_cell_angle_beta                 103.92(3)
_cell_angle_gamma                94.31(3)
_cell_formula_units_Z            4
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_cell_length_b                   17.106(3)
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_cell_volume                     3353.5(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Branderburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       21
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_diffrn_reflns_number            35636
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'Re-crystallisation from solvent: Chloroform-Ethanol Mixture'
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_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0863
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_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^)+(0.0443P)^2^+47.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10672
_reflns_number_total             12972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03705d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7041219.cif.'
_cod_original_cell_volume        3353.4(12)
_cod_database_code               7041219
_shelx_estimated_absorpt_t_min   0.787
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              16286