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_7006428
_publ_section_title
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 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 O7 P'
_chemical_formula_weight         233.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2005-07-12T17:35
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2005-07-12T17:35 Initial CIF as created by GSAS2CIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 108.7229(16)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.38287(22)
_cell_length_b                   7.15915(19)
_cell_length_c                   10.21950(29)
_cell_volume                     719.44(3)
_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
2005-07-12T17:35|MN3ACEF4_3F2|mez-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        14.0
_pd_phase_name                   Mn3Acef4
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        79.82819
_pd_proc_2theta_range_min        13.82818
_pd_proc_info_datetime           2005-07-12T17:35:59
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 7 with 26 terms.
Linear interpolation
1: 29.1448 2: -57.0238 3: 21.9899 4: 95.9790
5: 218.888 6: 305.030 7: 355.193 8: 347.138
9: 203.008 10: 283.158 11: 171.064 12: 288.101
13: 209.242 14: 86.1774 15: 54.2251 16: 47.3104
17: 43.3947 18: 48.4272 19: -11.7332 20: -25.3936
21: -18.4834 22: -15.3310 23: -47.1548 24: -73.0108
25: -78.4139 26: -59.2970
;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.850 Frac 0.897 h= 1.000 k= 0.000 l= 0.000
AXIS 2 Ratio= 0.578 Frac 0.103 h= 0.000 k= 0.000 l= 1.000

**** Spherical Harmonic ODF ****
Spherical harmonic order= 2
The sample symmetry is: cylindrical (fiber texture)
Index = 2 0 -2 Coeff= 0.0000
Index = 2 0 0 Coeff= 0.0000
Index = 2 0 2 Coeff= 0.0000
Prefered orientation correction range: Min= 0.74834, Max= 1.51111
;
_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 0.0030 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0428
_pd_proc_ls_prof_wR_expected     0.0262
_pd_proc_ls_prof_wR_factor       0.0540
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_restraints     19
_refine_ls_R_Fsqd_factor         0.08244
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.232
_reflns_d_resolution_low         5.788
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -8
_reflns_number_total             802
_cod_data_source_file            b510482c.txt
_cod_data_source_block           MN3ACEF4_3F2_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 (30
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 (36 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        719.44(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7006428
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000