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_7038141
_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            'C47.54 H96.77 I5 N2.57 Nd3 O11.44 S4'
_chemical_formula_weight         2082.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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;
2016-01-18 deposited with the CCDC.
2016-01-27 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   43.8743(7)
_cell_measurement_reflns_used    39773
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9200
_cell_measurement_theta_min      3.2300
_cell_volume                     7006.45(19)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, EOS (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            104407
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.940
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    4.562
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies, Version 1.171.35.19.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       prism
_exptl_crystal_F_000             4002
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.582
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.212
_refine_ls_abs_structure_details
;
 Flack x determined using 5402 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         13746
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0152P)^2^+114.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                13367
_reflns_number_total             13746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04742k2.cif
_cod_data_source_block           ndisnsn
_cod_depositor_comments
'Adding full bibliography for 7038139--7038141.cif.'
_cod_database_code               7038141
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.263
_shelx_res_checksum              34527