Effect of deuteration on the thermal properties and structural parameters of the (NH4)2WO2F4 oxyfluoride
I.N. Flerov; V.D. Fokina; M.V. Gorev; E.V. Bogdanov; M.S. Molokeev; A.F. Bovina; A.G. Kocharova; Physics of the Solid State 49 (2007) 1149–1156; doi:10.1134/S1063783407060212

data_1529418
_publ_contact_author_address
;
Kirensky Institute of Physics of SB RAS 
Akademgorodok 50-38
660036 Krasnoyarsk
Russia 
;
_publ_contact_author_email       msmolokeev@gmail.com
_publ_contact_author_fax         +(3912)43-89-23
_publ_contact_author_name        'Molokeev Maxim'
_publ_contact_author_phone       +7-950-437-17-72
_publ_section_title
;
 Effect of deuteration on the thermal properties and structural parameters
 of the (NH4)2WO2F4 oxyfluoride
;
_journal_issue                   6
_journal_name_full               'Physics of the Solid State'
_journal_page_first              1149
_journal_page_last               1156
_journal_paper_doi               10.1134/S1063783407060212
_journal_volume                  49
_journal_year                    2007
_chemical_formula_sum            'D12 F4 N2 O2 W'
_chemical_formula_weight         319.86
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   5.94230(6)
_cell_length_b                   14.42109(12)
_cell_length_c                   7.14028(7)
_cell_volume                     611.882(10)
_computing_structure_refinement  FULLPROF
_diffrn_radiation_type           X-ray
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        110.00000
_pd_meas_2theta_range_min        11.00000
_pd_meas_number_of_points        4951
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        110.0351
_pd_proc_2theta_range_min        11.0351
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        8.0858
_pd_proc_ls_prof_wR_expected     4.8702
_pd_proc_ls_prof_wR_factor       10.8711
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     31
_refine_ls_number_reflns         515
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            7.7246
_cod_data_source_file            nd42wo2f4.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C M C M'
_cod_database_code               1529418
_pd_proc_ls_prof_cr_factor       14.5543
_pd_proc_ls_prof_cwr_factor      16.5424
_pd_proc_ls_prof_cwr_expected    7.4110
_pd_proc_ls_prof_chi2            4.9825
_pd_proc_ls_prof_echi2           4.9913