Palladium–Osmium Heterometallic Clusters Containing N-Heterocyclic Carbene Ligands
Liu, Yu; Ganguly, Rakesh; Huynh, Han Vinh; Leong, Weng Kee; Organometallics 32 (2013) 7559–; doi:10.1021/om401031h

data_4082215
_publ_section_title
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 Palladium--Osmium Heterometallic Clusters Containing N-Heterocyclic
 Carbene Ligands
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7559
_journal_paper_doi               10.1021/om401031h
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C42 H43 N2 O12 Os3 Pd'
_chemical_formula_weight         1444.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                96.941(3)
_cell_angle_beta                 108.704(2)
_cell_angle_gamma                109.399(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1539(11)
_cell_length_b                   12.5963(8)
_cell_length_c                   18.4294(14)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.41
_cell_volume                     2437.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13469
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    8.213
_exptl_absorpt_correction_T_max  0.3927
_exptl_absorpt_correction_T_min  0.2240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1358
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         3.185
_refine_diff_density_min         -2.002
_refine_diff_density_rms         0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9903
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0735P)^2^+25.3769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                7842
_reflns_number_total             9903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401031h_si_001.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4082215