; Organometallics  (2005) –; doi:10.1021/om049303i

data_4060158
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049303i
_journal_year                    2005
_chemical_formula_moiety
Ir4(CO)6(mu-CO){mu3-kappa2-Ph2P(o-C6H4)P(eta1-o-C6H4)}
_chemical_formula_sum            'C92 H18 Ir4 O7 P2 S2'
_chemical_formula_weight         2129.92
_chemical_name_systematic
;
 Ir4(CO)6(mu-CO){mu3-kappa2-Ph2P(o-C6H4)P(eta1-o-C6H4)}(mu3-eta2:eta2:eta2-C60)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 107.518(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.301(3)
_cell_length_b                   24.121(5)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      1.49
_cell_volume                     6588(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type
'Simens SMART diffractometer/CCD area detector'
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34548
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    8.232
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3984
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         12285
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0920P)^2^+241.2740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                9382
_reflns_number_total             12285
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060158