Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex with Alkynes
Espada, Mar\?ía F.; Poveda, Manuel L.; Carmona, Ernesto; Organometallics 33 (2014) 7164–; doi:10.1021/om5009742

data_4084893
_publ_section_title
;
 Reactivity of a Cationic (C5Me5)IrIII-Cyclometalated Phosphine Complex
 with Alkynes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7164
_journal_paper_doi               10.1021/om5009742
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C54.4 H44 B0.8 F19.2 Ir0.8 P0.8'
_chemical_formula_weight         1249.70
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   17.5239(11)
_cell_length_b                   15.3243(12)
_cell_length_c                   24.6757(16)
_cell_measurement_temperature    100(2)
_cell_volume                     6458.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    2.203
_exptl_absorpt_correction_T_max  0.7058
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite; Bruker 2005'
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+14.9961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7869
_reflns_number_total             10012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5009742_si_002.cif
_cod_data_source_block           2PhCCMe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4084892--4084898.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C54.40 H44 B0.80 F19.20 Ir0.80 P0.80'
_cod_database_code               4084893