Activation of Aldehydes by the Ir-2,3-Dimethylbutadiene Complex TpMe2Ir(CH2C(Me)C(Me)CH2)
Enrique Gutiérrez-Puebla; Angeles Monge; Margarita Paneque; Manuel L. Poveda; Verónica Salazar; Ernesto Carmona; Journal of the American Chemical Society 121 (1999) 248–249; doi:10.1021/ja9819357

data_4116275
_publ_contact_author
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        Angeles  Monge Bravo
        Instituto de Ciencia de Materiales
        CSIC
        Campus de Cantoblanco
        28049 MADRID
        Spain
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_publ_contact_author_email       nines@immrx1.icmm.csic.es
_publ_contact_author_fax         '34 1 372-0623'
_publ_contact_author_phone       '34 1 334-9024'
_publ_section_title
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 Activation of Aldehydes by the Ir-2,3-Dimethylbutadiene Complex
 TpMe2Ir(CH2C(Me)C(Me)CH2)
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              248
_journal_page_last               249
_journal_paper_doi               10.1021/ja9819357
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C35.5 H5 B Cl Ir N6 O2'
_chemical_formula_weight         826.24
_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                 98.922(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1922(6)
_cell_length_b                   20.794(1)
_cell_length_c                   21.859(2)
_cell_measurement_temperature    296(2)
_cell_volume                     3678.6(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Siemens CCD Smart'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8252
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    3.741
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.841
_refine_diff_density_min         -1.925
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.023
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.023
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          0.0568
_refine_ls_shift/esd_max         14.965
_refine_ls_shift/esd_mean        0.313
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+45.1365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1706
_refine_ls_wR_factor_obs         0.1658
_reflns_number_observed          4035
_reflns_number_total             4349
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9819357.cif
_cod_data_source_block           vs31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1073P)^2^+45.1365P] 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^)+(0.1073P)^2^+45.1365P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3678.6(4)
_cod_database_code               4116275