Effective donor abilities of E-t-Bu and EPh (E = O, S, Se, Te) to a high valent transition metal.
Bemowski, Ross D.; Singh, Amrendra K.; Bajorek, Bailey J.; DePorre, Yvonne; Odom, Aaron L.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12299–12305; doi:10.1039/c4dt01314j

data_7031556
_publ_section_title
;
 Effective donor abilities of E-t-Bu and EPh (E = O, S, Se, Te) to a high
 valent transition metal.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12299
_journal_page_last               12305
_journal_paper_doi               10.1039/c4dt01314j
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C16 H37 Cr N3 S'
_chemical_formula_sum            'C16 H37 Cr N3 S'
_chemical_formula_weight         355.55
_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_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2014-04-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.02.28 svn.r2900 for OlexSys, GUI svn.r4781)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9625(8)
_cell_length_b                   10.7349(9)
_cell_length_c                   19.7412(16)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.365
_cell_measurement_theta_min      2.290
_cell_volume                     2111.3(3)
_computing_data_collection       cosmo
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    shelxT
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17438
_diffrn_reflns_theta_full        25.3738
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.9019.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.1185
_exptl_crystal_description       block
_exptl_crystal_F_000             777.9602
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.193
_refine_diff_density_max         0.5131
_refine_diff_density_min         -0.2985
_refine_diff_density_rms         0.0497
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_d_res_high            0.8293
_refine_ls_d_res_low             9.8706
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0329
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.0177
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.7135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.998
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              23
_reflns_limit_l_min              -23
_reflns_number_gt                3613
_reflns_number_total             3861
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c4dt01314j2.cif
_cod_data_source_block           RDB-1-CrStBu
_cod_depositor_comments
'Adding full bibliography for 7031556--7031560.cif.'
_cod_database_code               7031556
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C31(H31), C21(H21), C32(H32)
2.b Idealised Me refined as rotating group:
 C222(H22a,H22b,H22c), C312(H31a,H31b,H31c), C311(H31d,H31e,H31f), C221(H22d,
 H22e,H22f), C212(H21a,H21b,H21c), C211(H21d,H21e,H21f), C321(H32a,H32b,H32c),
 C322(H32d,H32e,H32f), C3(H3a,H3b,H3c), C4(H4a,H4b,H4c), C2(H2a,H2b,H2c)
;