Heterocyclic substituted methanides as promising alternatives to the ubiquitous nacnac ligand.
Dauer, David-R; Stalke, Dietmar; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14432–14439; doi:10.1039/c4dt01008f

data_7031033
_publ_section_title
;
 Heterocyclic substituted methanides as promising alternatives to the
 ubiquitous nacnac ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14432
_journal_page_last               14439
_journal_paper_doi               10.1039/c4dt01008f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C17 H15 Al N2 S2'
_chemical_formula_sum            'C17 H15 Al N2 S2'
_chemical_formula_weight         338.41
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.500(10)
_cell_angle_beta                 93.120(10)
_cell_angle_gamma                93.44(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1260(10)
_cell_length_b                   7.6960(10)
_cell_length_c                   14.730(2)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.652
_cell_volume                     805.11(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII Ultra'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Mo rotating-anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34844
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_min         1.385
_exptl_absorpt_coefficient_mu    0.382
_exptl_absorpt_correction_T_max  0.745381
_exptl_absorpt_correction_T_min  0.683677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0545P)^2^+0.1787P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2997
_reflns_number_total             3313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt01008f2.cif
_cod_data_source_block           ddauer_4
_cod_depositor_comments
'Adding full bibliography for 7031030--7031038.cif.'
_cod_database_code               7031033
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.963
_shelxl_version_number           2013-2
_shelx_res_checksum              20294
_shelx_hkl_checksum              1636