Fabrication of ZrO2and ZrN Films by Metalorganic Chemical Vapor Deposition Employing New Zr Precursors
Banerjee, Manish; Srinivasan, Nagendra Babu; Zhu, Huaizhi; Kim, Sun Ja; Xu, Ke; Winter, Manuela; Becker, Hans-Werner; Rogalla, Detlef; de los Arcos, Teresa; Bekermann, Daniela; Barreca, Davide; Fischer, Roland A.; Devi, Anjana; Crystal Growth & Design 12 (2012) 5079–; doi:10.1021/cg3010147

data_4506886
_publ_section_title
;
 Fabrication of ZrO2and ZrN Films by Metalorganic Chemical Vapor
 Deposition Employing New Zr Precursors
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5079
_journal_paper_doi               10.1021/cg3010147
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C127 H280 N32 Zr4'
_chemical_formula_weight         2620.71
_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                 95.285(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5241(4)
_cell_length_b                   38.9877(14)
_cell_length_c                   18.2981(8)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      28.443
_cell_measurement_theta_min      2.818
_cell_volume                     7476.0(5)
_computing_cell_refinement       'CrysAlisPro 1.171.35.15, Agilent Techn.'
_computing_data_collection       'CrysAlisPro 1.171.35.15, Agilent Techn.'
_computing_data_reduction        'CrysAlisPro 1.171.35.15, Agilent Techn.'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Sapphire2-CCD, Oxford Diffraction'
_diffrn_measurement_method       '277 images at 1.0 deg. in \w and 30 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27828
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   abspack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13144
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0419P)^2^+3.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                8859
_reflns_number_total             13144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3010147_si_002.cif
_cod_data_source_block           cvd410
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4506886