N-Heterocyclic Carbene Complexes of Mercury, Silver, Iridium, Platinum, Ruthenium, and Palladium Based on the Calix[4]arene Skeleton
Fahlbusch, Tilmann; Frank, Markus; Maas, Gerhard; Schatz, Jürgen; Organometallics 28 (2009) 6183–; doi:10.1021/om900642x

data_4070186
_publ_section_title
;
 N-Heterocyclic Carbene Complexes of Mercury, Silver, Iridium, Platinum,
 Ruthenium, and Palladium Based on the Calix[4]arene Skeleton
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6183
_journal_paper_doi               10.1021/om900642x
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety
'(C50 H60 AG1 B1 F4 N4 O4) x 1.125 (C1 H2 Cl2) x 0.5 (C8 H10)'
_chemical_formula_sum            'C55.125 H67.25 Ag B Cl2.25 F4 N4 O4'
_chemical_formula_weight         1124.32
_chemical_name_systematic
; 
 ? 
;
_chemical_temperature_decomposition 479.15
_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                105.39(3)
_cell_angle_beta                 97.43(3)
_cell_angle_gamma                93.75(3)
_cell_formula_units_Z            8
_cell_length_a                   11.021(3)
_cell_length_b                   26.011(7)
_cell_length_c                   41.515(9)
_cell_measurement_temperature    193(2)
_cell_volume                     11316(5)
_computing_cell_refinement       'IPDS software (STOE, Darmstadt)'
_computing_data_collection       'IPDS software (STOE, Darmstadt)'
_computing_data_reduction        'X-RED (STOE, Darmstadt)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1998)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type
'imaging-plate instrument (IPDS, STOE, Darmstadt)'
_diffrn_measurement_method       'phi 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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1168
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            67735
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4674
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.638
_refine_diff_density_min         -1.255
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2482
_refine_ls_number_reflns         30861
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1718
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.643
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2240
_reflns_number_gt                13159
_reflns_number_total             30861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900642x_si_001.cif
_cod_data_source_block           mf045
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been given
as '206 \% C (dec.)'. The value '206 \% C (dec.)' was changed to
'479.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p1bar
_cod_original_formula_sum        'C55.125 H67.25 Ag1 B1 Cl2.25 F4 N4 O4'
_cod_database_code               4070186