Structural, morphological and optical investigation of β-Ag2MoO4 microcrystals obtained with different polar solvents
Cunha, F. S.; Sczancoski, J. C.; Nogueira, I. C.; de Oliveira, V. G.; Lustosa, S. M. C.; Longo, E.; Cavalcante, L. S.; CrystEngComm 17 (2015) 8207–; doi:10.1039/C5CE01662B

data_7222296
_publ_section_title
;
 Structural, morphological and optical investigation of
 \b-Ag2MoO4 microcrystals obtained with different polar solvents
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8207
_journal_paper_doi               10.1039/C5CE01662B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'Ag2 Mo O4'
_chemical_formula_weight         375.67
_chemical_name_common            'silver molybdate'
_chemical_name_systematic        'disilver dioxido(dioxo)molybdenum'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_audit_creation_date             2015-07-31T18:51
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2015-09-08 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   9.3177(4)
_cell_length_b                   9.3177(4)
_cell_length_c                   9.3177(4)
_cell_measurement_temperature    298
_cell_volume                     808.96(6)
_computing_data_collection       Jade
_computing_data_reduction        Jade
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillation
_diffrn_detector_type            scintillation
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_radiation_monochromator  Jade
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   Cu
_diffrn_source_target            Cu
_diffrn_source_type              Copper
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    6.169
_exptl_crystal_density_meas      6.169
_pd_block_id                     2015-07-31T18:51|AG2MOO4_C4H10|Icamira|Rigaku
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  brown
_pd_char_particle_morphology     'oval rods'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        110.0
_pd_meas_2theta_range_min        10.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             disp
_pd_phase_name
'from D:/Trabalhos de Parceria/Em andamento/Laecio/Ag2MoO4-solvente'
_pd_prep_cool_rate               1
_pd_prep_pressure                1
_pd_prep_temperature             333
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        110.0
_pd_proc_2theta_range_min        10.0
_pd_proc_info_data_reduction     Jade
_pd_proc_info_datetime           2015-07-31T18:51:51
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  9 terms.
 Shifted Chebyshev function of 1st kind
      1:    28.5031     2:    10.8927     3:   -1.07917     4:    1.68410    
      5:    4.90954     6:  -0.324328     7:    2.41679     8:   0.381408    
      9:   0.391313    
;
_pd_proc_ls_peak_cutoff          0.00000
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with  14 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0000 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_number_of_points        5001
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.38
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0922
_refine_ls_R_Fsqd_factor         0.04395
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_gt          0.1273
_reflns_d_resolution_high        0.951
_reflns_d_resolution_low         5.380
_reflns_limit_h_max              11
_reflns_limit_h_min              1
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_total             72
_cod_data_source_file            c5ce01662b2.cif
_cod_data_source_block           AG2MOO4_C4H10_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (6
times).

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

 Adding full bibliography for 7222296.cif.

 Removed the _chemical_name_systematic data item since
 it had an incorrect value 'xxx'.

 Antanas Vaitkus,
 2021-04-26

 Added the correct _chemical_name_systematic data item value.

 Antanas Vaitkus,
 2021-05-16
;
_cod_original_cell_volume        808.96(1)
_cod_original_sg_symbol_H-M      'F d -3 m Z'
_cod_database_code               7222296
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000