Novel Trigonal ZrWMoO8Structure and Its Transformations
Deng, Xuebin; Tao, Juzhou; Yang, Xiaojing; Ma, Hui; Richardson, James W.; Zhao, Xinhua; Chemistry of Materials 20 (2008) 1733–; doi:10.1021/cm071605y

data_4001086
_publ_section_title
;
 Novel Trigonal ZrWMoO8Structure and Its Transformations
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1733
_journal_paper_doi               10.1021/cm071605y
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Mo O8 W Zr'
_chemical_formula_weight         499.00
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2006-11-30T19:44
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-11-30T19:44  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            9
_cell_length_a                   9.87224(8)
_cell_length_b                   9.87224
_cell_length_c                   17.54547(24)
_cell_volume                     1480.90(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.93516
_exptl_absorpt_correction_T_min  0.68514
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.32350E-01
Correction is refined.
;
_pd_block_id                     2006-11-30T19:44|ENDZWM_R-3A|dxb|LTtri
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            144.000
_pd_phase_name                   NEO.EXP
_pd_proc_info_datetime           2006-11-30T19:44:03
_pd_proc_ls_background_function
;   GSAS Background function number 4 with  4 terms.
 Power series in Q**2n/n!
      1:   0.174342     2:  -7.078330E-04 3:   1.165550E-04 4:  -2.467520E-06
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function
;
 TOF Profile function number 3 with  21 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0371
_pd_proc_ls_prof_wR_expected     0.0419
_pd_proc_ls_prof_wR_factor       0.0534
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.03225
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            cm071605y-file002.cif
_cod_data_source_block           ENDZWM_R-3A_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (35
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (52 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1480.905(20)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Mo1.00 O8 W1.00 Zr'
_cod_database_code               4001086