Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction
Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.; Chemistry of Materials 19 (2007) 1035–; doi:10.1021/cm0624116

data_4001304
_publ_section_title
;
 Sr2MgMoO6-\d:&#x00A0; Structure, Phase Stability, and Cation Site Order
 Control of Reduction
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1035
_journal_paper_doi               10.1021/cm0624116
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Mg Mo O6 Sr2'
_chemical_formula_weight         391.51
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_audit_creation_date             2006-10-06T08:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-10-06T08:40  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                89.978(6)
_cell_angle_beta                 90.010(4)
_cell_angle_gamma                90.0150(34)
_cell_formula_units_Z            2
_cell_length_a                   5.56906(4)
_cell_length_b                   5.57039(4)
_cell_length_c                   7.92407(5)
_cell_volume                     245.819(3)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.93759
_exptl_absorpt_correction_T_min  0.65278
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.51350E-01
Correction is refined.
;
_pd_block_id                     2006-10-06T08:40|FINAL|jbc|polaris
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            145.00
_pd_meas_number_of_points        5566
_pd_phase_name
'from C:/Carlos/Sr2MgMoO6/POLARIS/PF4_FINAL_ANISO_CONTINUE.EXP'
_pd_proc_info_datetime           2006-10-06T08:40:22
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    3.05839     2:  -0.973214     3:   0.517687     4:  -0.301727    
      5:   0.140488     6:  -5.971650E-03 7:  -1.535030E-02 8:   7.249530E-03
      9:  -2.098220E-0210:   2.773570E-0211:   2.838950E-0212:   1.928660E-02
     13:  -3.674080E-0214:  -1.170210E-0215:  -3.405440E-0316:   1.917560E-03
     17:   4.836340E-0318:   3.630810E-0219:  -5.772180E-0320:   3.029880E-02
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0340
_pd_proc_ls_prof_wR_expected     0.0103
_pd_proc_ls_prof_wR_factor       0.0216
_pd_proc_number_of_points        5566
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.04862
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.400
_reflns_d_resolution_low         2.794
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              20
_reflns_limit_l_min              -20
_reflns_number_total             3975
_cod_data_source_file            cm0624116si20061009_082004.cif
_cod_data_source_block           FINAL_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 (72
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 (458 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        245.8190(30)
_cod_original_formula_sum        'Mg Mo O6.00 Sr2'
_cod_database_code               4001304
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000