Unusual Me-O Bond Cleavage in a Metalated Crown-Ether: X-ray Molecular Structure of (5-Methoxy-4,6-dimethyl-1,3-xylylene-2-one)-15 Crown-4 Complex of Pentamethylcyclopentadienyl Iridium
H. Amouri; J. Vaissermann; M. N. Rager; Y. Besace; Inorganic Chemistry 38 (1999) 1211–1215; doi:10.1021/ic980811s

data_4321828
_publ_contact_author
;
 H. Amouri E.N.S.C.P. URA CNRS 403, 11 Rue P. et M. Curie, 75231 
 PARIS CEDEX 05, France               
;
_publ_contact_author_fax         ' 33 1 43 25 79 75 '
_publ_contact_author_phone       ' 33 1 44 27 66 99 '
_publ_section_title
;
 Unusual Me-O Bond Cleavage in a Metalated Crown-Ether: X-ray Molecular
 Structure of (5-Methoxy-4,6-dimethyl-1,3-xylylene-2-one)-15 Crown-4
 Complex of Pentamethylcyclopentadienyl Iridium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1211
_journal_page_last               1215
_journal_paper_doi               10.1021/ic980811s
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C13.50 H20 Ir0.50 O3 B0.50 F2 '
_chemical_formula_sum            'C27 H40 B F4 Ir O6'
_chemical_formula_weight         739.6
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     heavy
_audit_creation_date             98-08-31
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 109.68(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.187(5)
_cell_length_b                   17.193(4)
_cell_length_c                   10.900(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      14.9
_cell_volume                     1444.7(11)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3848
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        4.46
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.66
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' white '
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             652.03
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.50
_refine_diff_density_min         -1.19
_refine_ls_goodness_of_fit_obs   3.8
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3187
_refine_ls_R_factor_obs          0.0356
_refine_ls_shift/esd_max         0.396382
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0433
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_observed          3187
_reflns_number_total             3599
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic980811s.cif
_cod_data_source_block           CRYSTALS_cif
_cod_original_cell_volume        1445(1)
_cod_original_sg_symbol_H-M      'P 1 21/m 1 '
_cod_original_formula_sum        ' C27 H40 Ir1 O6 B1 F4 '
_cod_database_code               4321828