Structural Mapping and Framework Interconversions in 1D, 2D, and 3D Divalent Metal R,S-Hydroxyphosphonoacetate Hybrids
Rosario M. P. Colodrero; Pascual Olivera-Pastor; Aurelio Cabeza; Maria Papadaki; Konstantinos D. Demadis; Miguel A. G. Aranda; Inorganic Chemistry 49 (2010) 761–768; doi:10.1021/ic902048b

data_4314584
_publ_contact_author_address
;Crystal Engineering, Growth and Design Laboratory

Department of Chemistry

University of Crete,

PO BOX  2208

GR-71003 Voutes Campus

Heraklion, Crete

Greece

;
_publ_contact_author_email       demadis@chemistry.uoc.gr
_publ_contact_author_fax         '30 2810 545001'
_publ_contact_author_name        'Konstantinos D. Demadis'
_publ_contact_author_phone       '30 2810 545051'
_publ_section_title
;
 Structural Mapping and Framework Interconversions in 1D, 2D, and 3D
 Divalent Metal R,S-Hydroxyphosphonoacetate Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              761
_journal_page_last               768
_journal_paper_doi               10.1021/ic902048b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C2 H2 Mg Na O6 P'
_chemical_formula_weight         200.30
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_author_name               A.Cabeza
_audit_creation_date             2009-07-13T11:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2009-07-13T11:22  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            8
_cell_length_a                   10.19057(10)
_cell_length_b                   9.69876(10)
_cell_length_c                   10.82375(9)
_cell_volume                     1069.775(18)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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
2009-07-13T11:22|MgNa(O3PCHOHCO2)|MgNa(O3PCHOHCO2)|X'pert
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.98441
_pd_meas_2theta_range_min        4.0024
_pd_phase_name                   MgNa(O3PCHOHCO2)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.80702
_pd_proc_2theta_range_min        3.82502
_pd_proc_info_datetime           2009-07-13T11:22:02
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 10 terms.

 Linear interpolation

      1:    4851.82     2:    2053.81     3:    1191.29     4:    1055.57

      5:    795.945     6:    650.310     7:    570.099     8:    512.482

      9:    437.521    10:    453.063

;
_pd_proc_ls_peak_cutoff          0.00300
_pd_proc_ls_pref_orient_corr
;   March-Dollase

 AXIS  1 Ratio=   0.94863  h= 0.000  k= 0.000  l= 1.000

 Prefered orientation correction range: Min=   0.92396, Max=   1.17137

;
_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        0.0491
_pd_proc_ls_prof_wR_expected     0.0222
_pd_proc_ls_prof_wR_factor       0.0681
_refine_ls_goodness_of_fit_all   3.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     19
_refine_ls_R_Fsqd_factor         0.06825
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.091
_reflns_d_resolution_low         5.893
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             431
_cod_data_source_file            ic902048b_si_002_5.cif
_cod_data_source_block           namg-hpaa-0-0-3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 (33 times).

'_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 (28
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1069.775(22)
_cod_original_formula_sum        'C2 Mg Na O6 H2 P'
_cod_database_code               4314584