Cocrystallization of (μ-S2)(2-) and (μ-S)(2-) and Formation of an [η(2)-S3N(SiMe3)2] Ligand from Chalcogen Reduction by (N2)(2-) in a Bimetallic Yttrium Amide Complex.
Corbey, Jordan F.; Fang, Ming; Ziller, Joseph W.; Evans, William J.; Inorganic chemistry 54 (2015) 801–807; doi:10.1021/ic501753x

data_4341027
_publ_section_title
;
 Cocrystallization of (\m-S2)(2-) and (\m-S)(2-) and Formation of an
 [\h(2)-S3N(SiMe3)2] Ligand from Chalcogen Reduction by (N2)(2-) in a
 Bimetallic Yttrium Amide Complex.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              801
_journal_page_last               807
_journal_paper_doi               10.1021/ic501753x
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C32 H88 N4 O2 S2 Si8 Y2'
_chemical_formula_weight         1027.72
_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
_cell_angle_alpha                60.9538(8)
_cell_angle_beta                 79.5414(9)
_cell_angle_gamma                88.4501(9)
_cell_formula_units_Z            1
_cell_length_a                   10.6928(8)
_cell_length_b                   12.0462(9)
_cell_length_c                   12.1372(9)
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.48
_cell_volume                     1340.63(17)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2013.10-0, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL 2013/1'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.440
_exptl_absorpt_correction_T_max  0.6904
_exptl_absorpt_correction_T_min  0.5317
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2012/1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       cubic
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.243
_refine_diff_density_max         2.838
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0588P)^2^+2.8443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5428
_reflns_number_total             6272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501753x_si_001.cif
_cod_data_source_block           jfc45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4341027--4341031.cif.
;
_cod_database_code               4341027
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.589
_shelxl_version_number           2013-4
_shelx_res_checksum              86889
_shelx_hkl_checksum              65519