La4Cu3-xZnxMoO12: Zinc-Doped Cuprates with Kagomé Lattices
Guobao Li; Liping You; Wutao Wei; Yue Lu; Jing Ju; Anders Wannberg; Håkan Rundlöf; Xiaodong Zou; Tao Yang; Shujian Tian; Fuhui Liao; Naoki Toyota; Jianhua Lin; Journal of the American Chemical Society 127 (2005) 14094–14099; doi:10.1021/ja053489a

data_4111962
_publ_section_title
;
 La4Cu3-xZnxMoO12: Zinc-Doped Cuprates with Kagom\'e Lattices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14094
_journal_page_last               14099
_journal_paper_doi               10.1021/ja053489a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Cu0.73 La Mo0.25 O3 Zn0.03'
_chemical_formula_weight         258.59
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_audit_creation_date             2005-04-29T13:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-04-29T13:25  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.00658(16)
_cell_length_b                   3.95831(20)
_cell_length_c                   6.85542(29)
_cell_volume                     298.67(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.828
_diffrn_radiation_probe          x-ray
_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.
;
_pd_block_id                     2005-04-29T13:25|ZNA3X|1|1
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        120.0
_pd_meas_2theta_range_min        10.0
_pd_phase_name                   pmmn
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        119.98334
_pd_proc_2theta_range_min        9.98334
_pd_proc_info_datetime           2005-04-29T13:25:05
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 36 terms.
 Linear interpolation
      1:    702.787     2:    666.986     3:    657.170     4:    630.567    
      5:    607.407     6:    664.284     7:    618.071     8:    628.080    
      9:    584.084    10:    574.455    11:    606.935    12:    629.990    
     13:    618.188    14:    593.737    15:    619.155    16:    634.448    
     17:    602.446    18:    602.291    19:    595.340    20:    584.234    
     21:    576.762    22:    584.815    23:    595.447    24:    584.821    
     25:    636.051    26:    591.068    27:    596.157    28:    621.791    
     29:    582.069    30:    595.418    31:    606.347    32:    621.428    
     33:    715.819    34:    636.638    35:    632.900    36:    648.580    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.782 Frac     0.500  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.073 Frac     0.500  h= 2.000  k= 1.000  l= 0.000
 Prefered orientation correction range: Min=   0.79363, Max=   1.59990
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0660
_pd_proc_ls_prof_wR_expected     0.0318
_pd_proc_ls_prof_wR_factor       0.0919
_refine_ls_goodness_of_fit_all   2.89
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08048
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.893
_reflns_d_resolution_low         6.855
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             548
_cod_data_source_file            ja053489asi20050528_091522.cif
_cod_data_source_block           ZNA3X_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (240 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (593
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        298.674(8)
_cod_original_sg_symbol_H-M      Pmmn
_cod_original_formula_sum        'Cu0.73 La Mo0.25 O3.00 Zn0.03'
_cod_database_code               4111962
_cod_database_fobs_code          4111962
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000