Nitrogen-Doping in ZnO via Combustion Synthesis?
Söllradl, Stefan; Greiwe, Magnus; Bukas, Vanessa J.; Buchner, Magnus R.; Widenmeyer, Marc; Kandemir, Timur; Zweifel, Tobias; Senyshyn, Anatoliy; Günther, Sebastian; Nilges, Tom; Türler, Andreas; Niewa, Rainer; Chemistry of Materials 27 (2015) 4188–; doi:10.1021/cm504200q

data_4002212
_publ_section_title
;
 Nitrogen-Doping in ZnO via Combustion Synthesis?
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4188
_journal_paper_doi               10.1021/cm504200q
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C3 H3 N3 O3'
_chemical_formula_weight         129.1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.737(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9160(7)
_cell_length_b                   6.7366(3)
_cell_length_c                   9.0780(8)
_cell_measurement_reflns_used    8367
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.11
_cell_measurement_theta_min      3.97
_cell_volume                     484.06(6)
_computing_cell_refinement       'X-Area (STOE, 2011)'
_computing_data_collection       'X-Area (STOE, 2011)'
_computing_data_reduction        'X-Area (STOE, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2006)'
;
_computing_structure_solution
;
'Jana2006 (Petricek, V., Dusek, M. & Palatinus L., 2006)'
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe 2T'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            828
_diffrn_reflns_theta_full        32.01
_diffrn_reflns_theta_max         32.01
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.9678
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.7706
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.18
_refine_ls_goodness_of_fit_ref   1.64
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    0
_refine_ls_number_parameters     49
_refine_ls_number_reflns         828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.0035
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                478
_reflns_number_total             828
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm504200q_si_002.cif
_cod_data_source_block           CHNO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4002212.cif.

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_database_code               4002212