Layered and pillared metal carboxyethylphosphonate hybrid compounds.
Gómez-Alcantara, M Mar; Aranda, Miguel A. G.; Olivera-Pastor, Pascual; Beran, Premysl; García-Muñoz, José L; Cabeza, Aurelio; Dalton transactions (Cambridge, England : 2003)  (2006) 577–585; doi:10.1039/b510482c

data_7006429
_publ_section_title
;
 Layered and pillared metal carboxyethylphosphonate hybrid compounds.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              577
_journal_page_last               585
_journal_paper_doi               10.1039/b510482c
_journal_year                    2006
_chemical_formula_sum            'C3 Mn O6 P'
_chemical_formula_weight         217.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2005-07-12T17:16
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-07-12T17:16 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                   24.5597(16)
_cell_length_b                   4.9197(4)
_cell_length_c                   5.7769(4)
_cell_volume                     698.00(9)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.58
_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
2005-07-12T17:16|MN3ACEF1|ez-Alcantara,_et_al.|Siemens_D5000
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        80.0
_pd_meas_2theta_range_min        11.0
_pd_phase_name                   Mn3ACEF
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        80.0
_pd_proc_2theta_range_min        11.0
_pd_proc_info_datetime           2005-07-12T17:16:41
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 10 terms.
Linear interpolation
1: -39.8034 2: -80.7380 3: -24.4264 4: -71.3973
5: -42.7767 6: -65.6595 7: -74.0261 8: -48.7394
9: -45.0509 10: -64.1089
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.98469 h= 1.000 k= 0.000 l= 0.000
Prefered orientation correction range: Min= 0.97713, Max= 1.04736
;
_pd_proc_ls_profile_function
;
CW Profile function number 3 with 19 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.
Peak tails are ignored where the intensity is below 0.0050 times the peak
Aniso. broadening axis 0.0 1.0 0.0
;
_pd_proc_ls_prof_R_factor        0.0663
_pd_proc_ls_prof_wR_expected     0.0412
_pd_proc_ls_prof_wR_factor       0.0889
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     19
_refine_ls_R_Fsqd_factor         0.07817
_refine_ls_shift/su_max          0.16
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.206
_reflns_d_resolution_low         5.227
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              4
_reflns_limit_l_min              0
_reflns_number_total             476
_cod_data_source_file            b510482c.txt
_cod_data_source_block           MN3ACEF1_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 (33
times).

'_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 (40 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        698.01(10)
_cod_database_code               7006429
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000