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_4314582
_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 H7 Mg O8 P'
_chemical_formula_weight         214.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2xab'
_symmetry_space_group_name_H-M   'P 21/b 1 1'
_audit_author_name               A.Cabeza
_audit_creation_date             2009-06-01T17:40
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
; 2009-06-01T17:40  Initial CIF as created by GSAS2CIF

;
_cell_angle_alpha                93.3399(25)
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.80982(19)
_cell_length_b                   9.85013(19)
_cell_length_c                   16.79792(31)
_cell_volume                     1455.21(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0

 No correction is applied.

;
_pd_block_id
2009-06-01T17:40|Mg(HO3PCHOHCOO)2H20_phase1|A.Cabeza||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9904
_pd_meas_2theta_range_min        4.0084
_pd_phase_name                   Mg(HO3PCHOHCOO)2H20
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.99139
_pd_proc_2theta_range_min        4.00939
_pd_proc_info_datetime           2009-06-01T17:40:16
_pd_proc_ls_background_function
;   GSAS Background function number 7 with 20 terms.

 Linear interpolation

      1:    1362.90     2:    1284.30     3:    1555.61     4:    2004.95

      5:    1265.67     6:    953.107     7:    780.003     8:    648.328

      9:    652.524    10:    591.994    11:    538.657    12:    543.324

     13:    510.466    14:    547.792    15:    536.070    16:    469.775

     17:    408.139    18:    370.922    19:    364.031    20:    392.624

;
_pd_proc_ls_prof_R_factor        0.0442
_pd_proc_ls_prof_wR_expected     0.0273
_pd_proc_ls_prof_wR_factor       0.0582
_refine_ls_goodness_of_fit_all   2.25
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_restraints     38
_refine_ls_R_Fsqd_factor         0.06351
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         8.385
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_total             1506
_cod_data_source_file            ic902048b_si_002_3.cif
_cod_data_source_block           Mg(HO3PCHOHCOO)2H20_phase_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-20

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 (62 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 (60
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1455.21(6)
_cod_original_formula_sum        'C2 Mg O8 H7 P'
_cod_database_code               4314582