Synthesis and characterization of tungsten Imido/Aminoalkoxide complexes to deposit tungsten oxide thin films
Yeo, So Jeong; Park, Bo Keun; Kim, Chang Gyoun; Chung, Taek-Mo; Inorganica Chimica Acta 502 (2020) 119307–; doi:10.1016/j.ica.2019.119307

data_1565487
_publ_section_title
;
 Synthesis and characterization of tungsten Imido/Aminoalkoxide complexes
 to deposit tungsten oxide thin films
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119307
_journal_paper_doi               10.1016/j.ica.2019.119307
_journal_volume                  502
_journal_year                    2020
_chemical_formula_sum            'C20 H46 N4 O2 W'
_chemical_formula_weight         558.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.8540(10)
_cell_angle_beta                 72.7400(10)
_cell_angle_gamma                83.8730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3211(2)
_cell_length_b                   10.1863(2)
_cell_length_c                   14.3882(3)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.73
_cell_volume                     1278.22(5)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23410
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.538
_exptl_absorpt_correction_T_max  0.5493
_exptl_absorpt_correction_T_min  0.2996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0126
_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^)+(0.0144P)^2^+0.7204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0309
_refine_ls_wR_factor_ref         0.0310
_reflns_number_gt                6204
_reflns_number_total             6318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-502-119307.cif
_cod_data_source_block           W(tBuN)2(dmamp)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1565487