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_4314581
_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 H3 Mg O6 P'
_chemical_formula_weight         178.32
_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             2009-06-04T17:42
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2009-06-04T17:42  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                   8.6374(7)
_cell_length_b                   9.6892(9)
_cell_length_c                   11.8164(20)
_cell_volume                     988.9(2)
_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
2009-06-04T17:42|Mg(HO3PCHOHCOO)_phase1|A.Cabeza||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        69.9754
_pd_meas_2theta_range_min        5.0184
_pd_phase_name                   Mg(HO3PCHOHCOO)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        69.98842
_pd_proc_2theta_range_min        5.03142
_pd_proc_info_datetime           2009-06-04T17:42:23
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 10 terms.

 Linear interpolation

      1:    2926.34     2:    2282.48     3:    2018.45     4:    2188.88

      5:    1409.01     6:    1230.17     7:    1055.14     8:    995.402

      9:    879.364    10:    971.184

;
_pd_proc_ls_prof_R_factor        0.0510
_pd_proc_ls_prof_wR_expected     0.0211
_pd_proc_ls_prof_wR_factor       0.0650
_refine_ls_goodness_of_fit_all   3.18
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     17
_refine_ls_R_Fsqd_factor         0.07655
_refine_ls_shift/su_max          0.33
_refine_ls_shift/su_mean         0.07
_reflns_d_resolution_high        1.346
_reflns_d_resolution_low         5.908
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             217
_cod_data_source_file            ic902048b_si_002_2.cif
_cod_data_source_block           Mg(HO3PCHOHCOO)_phase_1
_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 (34 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 (35
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        988.91(17)
_cod_original_formula_sum        'C2 Mg O6 H3 P'
_cod_database_code               4314581