Synthesis of stable monomeric iridium(0) and iridium(−1) complexes
Boulmaâz, Souâd; Loss, Sandra; Schönberg, Hartmut; Deblon, Stephan; Wörle, Michael; Nesper, Reinhard; Grützmacher, Hansjörg; Mlakar, Marina; Chemical Communications  (1998) 2623–; doi:10.1039/a807804a

data_7110383
_publ_section_title
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 Synthesis of stable monomeric iridium(0) and iridium(&#x2212;1) complexes
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_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2623
_journal_paper_doi               10.1039/a807804a
_journal_year                    1998
_chemical_formula_structural     NaIr(Tropp)2
_chemical_formula_sum            'C82 H98 Ir Na O7 P2'
_chemical_formula_weight         1472.73
_chemical_name_common            'Sodium bis-tropp-iridate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.777(4)
_cell_length_b                   12.679(2)
_cell_length_c                   23.819(4)
_cell_measurement_temperature    233(2)
_cell_volume                     7181(2)
_computing_cell_refinement       'SMART v4'
_computing_data_collection       'SMART v4'
_computing_data_reduction        'SAINT v4'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-93 (Sheldrick, 1994)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Siemens CCD'
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37241
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.525843
_exptl_absorpt_correction_T_min  0.336459
_exptl_absorpt_correction_type   'empirical (sadabs)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic crystals'
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         7621
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_obs          0.0467
_refine_ls_shift/esd_max         -0.060
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+5.0357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1314
_refine_ls_wR_factor_obs         0.0969
_reflns_number_observed          3927
_reflns_number_total             7626
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807804asup1.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+5.0357P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+5.0357P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        7180.6(19)
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               7110383