Studies of the Synthesis and Thermochemistry of Coordinatively Unsaturated Chelate Complexes (η5-C5Me5)IrL2 (L2= TsNCH2CH2NTs, TsNCH2CO2, CO2CO2)
Douglas B. Grotjahn; H. Christine Lo; Jason Dinoso; Charles D. Adkins; Chunbang Li; Steven P. Nolan; John L. Hubbard; Inorganic Chemistry 39 (2000) 2493–2499; doi:10.1021/ic990870l

data_4321022
_publ_section_title
;
 Studies of the Synthesis and Thermochemistry of Coordinatively
 Unsaturated Chelate Complexes (\h5-C5Me5)IrL2 (L2= TsNCH2CH2NTs,
 TsNCH2CO2, CO2CO2)
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2493
_journal_page_last               2499
_journal_paper_doi               10.1021/ic990870l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'grotjahn lab/SDSU'
_chemical_formula_sum            'C22 H30 Cl2 Ir2 O4'
_chemical_formula_weight         813.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 94.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.205(2)
_cell_length_b                   8.945(4)
_cell_length_c                   16.714(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     1223.4(8)
_computing_cell_refinement       'Siemens P4/ VAX 3100 '
_computing_data_collection       'Siemens P4/ VAX 3100 '
_computing_data_reduction        'Siemens P4/ VAX 3100'
_computing_molecular_graphics    'Siemens P4/ VAX 3100'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2084
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    11.110
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.783
_refine_ls_goodness_of_fit_obs   0.716
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.783
_refine_ls_restrained_S_obs      0.716
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          0.0258
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_all         0.0966
_refine_ls_wR_factor_obs         0.0811
_reflns_number_observed          1646
_reflns_number_total             1935
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990870l.cif
_cod_data_source_block           dg26b
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321022