Cycloheptatrienyl-Cyclopentadienyl Heteroleptic Precursors for Atomic Layer Deposition of Group 4 Oxide Thin Films
Niinistö, Jaakko; Hatanpää, Timo; Kariniemi, Maarit; Mäntymäki, Miia; Costelle, Leila; Mizohata, Kenichiro; Kukli, Kaupo; Ritala, Mikko; Leskelä, Markku; Chemistry of Materials 24 (2012) 2002–; doi:10.1021/cm2030735

data_4001659
_publ_section_title
;
 Cycloheptatrienyl-Cyclopentadienyl Heteroleptic Precursors for Atomic
 Layer Deposition of Group 4 Oxide Thin Films
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2002
_journal_paper_doi               10.1021/cm2030735
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C13 H14 Zr'
_chemical_formula_weight         261.46
_chemical_melting_point          450.6(15)
_chemical_name_systematic
; 
 (\h^7^-cycloheptatrienyl)-(\h^5^-methylcyclopentadienyl)-zirconium
;
_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                 113.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.475(3)
_cell_length_b                   8.2371(16)
_cell_length_c                   11.536(2)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      5.19
_cell_volume                     1085.2(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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8488
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.19
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  .8
_exptl_absorpt_correction_T_min  .7
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          .36
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                2229
_reflns_number_total             2470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm2030735_si_001.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '449.15 - 452.15' was changed to
'450.6(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1085.2(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4001659