MOCVD-derived highly transparent, conductive zinc- and tin-doped indium oxide thin films: precursor synthesis, metastable phase film growth and characterization, and application as anodes in polymer light-emitting diodes.
Ni, Jun; Yan, He; Wang, Anchuang; Yang, Yu; Stern, Charlotte L.; Metz, Andrew W.; Jin, Shu; Wang, Lian; Marks, Tobin J.; Ireland, John R.; Kannewurf, Carl R.; Journal of the American Chemical Society 127 (2005) 5613–5624; doi:10.1021/ja044643g

data_4129216
_publ_section_title
;
 MOCVD-derived highly transparent, conductive zinc- and tin-doped indium
 oxide thin films: precursor synthesis, metastable phase film growth and
 characterization, and application as anodes in polymer light-emitting
 diodes.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5613
_journal_page_last               5624
_journal_paper_doi               10.1021/ja044643g
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C16 H18 F12 N2 O4 Zn'
_chemical_formula_weight         595.69
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 90.914(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7229(11)
_cell_length_b                   17.7077(19)
_cell_length_c                   24.760(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4700.8(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43291
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             2682
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.376
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+8.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                8463
_reflns_number_total             11275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044643gsi20040903_022301.cif
_cod_data_source_block           s80m1m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4129216