Tungsten Nitrido Complexes as Precursors for Low Temperature Chemical Vapor Deposition of WNxCy Films as Diffusion Barriers for Cu Metallization.
McClain, K. Randall; O'Donohue, Christopher; Koley, Arijit; Bonsu, Richard O.; Abboud, Khalil A.; Revelli, Joseph C.; Anderson, Timothy J.; McElwee-White, Lisa; Journal of the American Chemical Society 136 (2014) 1650–1662; doi:10.1021/ja4117582

data_4120475
_publ_section_title
;
 Tungsten Nitrido Complexes as Precursors for Low Temperature Chemical
 Vapor Deposition of WNxCy Films as Diffusion Barriers for Cu
 Metallization.
;
_journal_issue                   4
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1650
_journal_page_last               1662
_journal_paper_doi               10.1021/ja4117582
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C12 H30 N4 W'
_chemical_formula_weight         414.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-24 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.712(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9854(10)
_cell_length_b                   12.5595(13)
_cell_length_c                   15.9376(17)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.43
_cell_volume                     1767.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59193
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.527
_exptl_absorpt_correction_T_max  0.7034
_exptl_absorpt_correction_T_min  0.4706
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+2.2349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3132
_reflns_number_total             4069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4117582_si_003.cif
_cod_data_source_block           krm3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4120475