Activation of carbon dioxide and carbon disulfide by a scandium N-heterocyclic carbene complex.
Arnold, Polly L.; Marr, Isobel A.; Zlatogorsky, Sergey; Bellabarba, Ronan; Tooze, Robert P.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 34–37; doi:10.1039/c3dt52762j

data_7029236
_publ_section_title
;
 Activation of carbon dioxide and carbon disulfide by a scandium
 N-heterocyclic carbene complex.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              34
_journal_page_last               37
_journal_paper_doi               10.1039/c3dt52762j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C74 H114 N12 O6 S4 Sc2'
_chemical_formula_weight         1485.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 107.109(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   24.272(5)
_cell_length_b                   15.167(5)
_cell_length_c                   24.651(5)
_cell_measurement_reflns_used    16186
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.4320
_cell_measurement_theta_min      3.4600
_cell_volume                     8673(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    ortep
_computing_publication_material  mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71477
_diffrn_reflns_theta_full        76.57
_diffrn_reflns_theta_max         76.57
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    2.652
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.2283
_exptl_crystal_size_mid          0.1232
_exptl_crystal_size_min          0.0862
_refine_diff_density_max         2.186
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         17775
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3421
_refine_ls_wR_factor_ref         0.3747
_reflns_number_gt                13679
_reflns_number_total             17775
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52762j.txt
_cod_data_source_block           po3005_refinalized
_cod_database_code               7029236