Ln3I5(S2N2)(S2)(THF)10- a new type of molecular compounds.
Fagin, A. A.; Fukin, G. K.; Cherkasov, A. V.; Shestakov, A. F.; Pushkarev, A. P.; Balashova, T. V.; Maleev, A. A.; Bochkarev, M. N.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4558–4562; doi:10.1039/c5dt04742k

data_7038139
_publ_section_title
;
 Ln3I5(S2N2)(S2)(THF)10- a new type of molecular compounds.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4558
_journal_page_last               4562
_journal_paper_doi               10.1039/c5dt04742k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C48 H96 I5 N2 Nd3 O12 S4'
_chemical_formula_weight         2088.72
_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     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-03-30 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.013(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3928(13)
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_cell_length_c                   12.6838(13)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      2.69
_cell_volume                     6820.2(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75809
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.471
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    4.687
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_description       plate
_exptl_crystal_F_000             4012
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.199
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details
;
 Flack x determined using 11860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         35242
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0671
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                29995
_reflns_number_total             35242
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04742k2.cif
_cod_data_source_block           ndisnsn1
_cod_depositor_comments
'Adding full bibliography for 7038139--7038141.cif.'
_cod_database_code               7038139
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.486
_shelx_estimated_absorpt_t_max   0.835
_shelx_res_checksum              32062