Tridentate Complexes of Group 10 Bearing Bis-Aryloxide N-Heterocyclic Carbene Ligands: Synthesis, Structural, Spectroscopic, and Computational Characterization
Borré, Etienne; Dahm, Georges; Aliprandi, Alessandro; Mauro, Matteo; Dagorne, Samuel; Bellemin-Laponnaz, Stéphane; Organometallics 33 (2014) 4374–; doi:10.1021/om5003446

data_4084261
_publ_section_title
;
 Tridentate Complexes of Group 10 Bearing Bis-Aryloxide N-Heterocyclic
 Carbene Ligands: Synthesis, Structural, Spectroscopic, and
 Computational Characterization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4374
_journal_paper_doi               10.1021/om5003446
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C37 H51 Cl N2 O3 Pt S'
_chemical_formula_sum            'C37 H51 Cl N2 O3 Pt S'
_chemical_formula_weight         834.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.834(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7907(16)
_cell_length_b                   19.4404(13)
_cell_length_c                   20.2932(11)
_cell_measurement_reflns_used    80959
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     8168.8(9)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24463
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    3.585
_exptl_absorpt_correction_T_max  0.60074
_exptl_absorpt_correction_T_min  0.43623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of the
pentane solvent [531/8 = 66 e per asymmetric unit; one molecule
of C5H12 would give 42 e]. 
;
_refine_diff_density_max         2.007
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0907P)^2^+43.2482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                6077
_reflns_number_total             9211
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om5003446_si_003.cif
_cod_data_source_block           4Pt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8168.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4084261