Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density Functional Theory Study of LnCl6(x-) (x = 3, 2).
Löble, Matthias W; Keith, Jason M.; Altman, Alison B.; Stieber, S Chantal E; Batista, Enrique R.; Boland, Kevin S.; Conradson, Steven D.; Clark, David L.; Lezama Pacheco, Juan; Kozimor, Stosh A.; Martin, Richard L.; Minasian, Stefan G.; Olson, Angela C.; Scott, Brian L.; Shuh, David K.; Tyliszczak, Tolek; Wilkerson, Marianne P.; Zehnder, Ralph A.; Journal of the American Chemical Society 137 (2015) 2506–2523; doi:10.1021/ja510067v

data_4123456
_publ_section_title
;
 Covalency in Lanthanides. An X-ray Absorption Spectroscopy and Density
 Functional Theory Study of LnCl6(x-) (x = 3, 2).
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2506
_journal_page_last               2523
_journal_paper_doi               10.1021/ja510067v
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C30 H69 Cl6 N6 Nd'
_chemical_formula_weight         870.85
_chemical_name_systematic
; 
 ? 
;
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_cell_angle_beta                 107.778(6)
_cell_angle_gamma                90.00
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_cell_length_a                   11.354(8)
_cell_length_b                   17.251(11)
_cell_length_c                   11.683(8)
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_computing_cell_refinement       'SAINT+, v. 7.66a (Bruker AXS, 2009)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 with APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  0.7422
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.24
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+6.7846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                2912
_reflns_number_total             4085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510067v_si_005.cif
_cod_data_source_block           apx2002
_cod_depositor_comments
'Adding full bibliography for 4123456--4123460.cif.'
_cod_original_cell_volume        2179(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4123456