(MeCp)Ir(CHD) and molecular oxygen as precursors in atomic layer deposition of iridium
Hämäläinen, Jani; Hatanpää, Timo; Puukilainen, Esa; Costelle, Leila; Pilvi, Tero; Ritala, Mikko; Leskelä, Markku; Journal of Materials Chemistry 20 (2010) 7669–; doi:10.1039/c0jm00486c

data_7212915
_publ_section_title
;
 (MeCp)Ir(CHD) and molecular oxygen as precursors in atomic layer
 deposition of iridium
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7669
_journal_paper_doi               10.1039/c0jm00486c
_journal_volume                  20
_journal_year                    2010
_chemical_formula_moiety         'C12 H15 Ir'
_chemical_formula_sum            'C12 H15 Ir'
_chemical_formula_weight         351.46
_chemical_melting_point          309.15
_chemical_name_common
;(eta$5!-1-methylcyclopentadienyl)-(eta$2!,eta$2!-
cyclohexadiene)-iridium(i)
;
_chemical_name_systematic
;
(\h^5^-1-methylcyclopentadienyl)-(\h^2^,\h^2^-cyclohexadiene)-iridium(i)
;
_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                 128.627(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8310(12)
_cell_length_b                   27.153(5)
_cell_length_c                   8.015(3)
_cell_measurement_reflns_used    13490
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      5.01
_cell_volume                     991.4(5)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         5.01
_exptl_absorpt_coefficient_mu    13.415
_exptl_absorpt_correction_T_max  .76
_exptl_absorpt_correction_T_min  .17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .02
_refine_diff_density_max         2.017
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                1749
_reflns_number_total             2273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm00486c.txt
_cod_data_source_block           Ir
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C12 H15 Ir1'
_cod_database_code               7212915