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_4314580
_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 H11 Mg O10 P'
_chemical_formula_weight         250.38
_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             2009-05-27T09:14
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-27T09:14  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                   8.58799(10)
_cell_length_b                   9.78703(12)
_cell_length_c                   21.83420(26)
_cell_volume                     1835.18(4)
_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_diffractogram_id
2009-05-27T09:14|Mg(HO3PCHOHCOO)4H20_H_01|Mg(HO3PCHOHCOO)4H20|X'pert
_pd_block_id
2009-05-27T09:14|Mg(HO3PCHOHCOO)4H20_phase1|Mg(HO3PCHOHCOO)4H20||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        99.9874
_pd_meas_2theta_range_min        5.0084
_pd_phase_name                   Mg(HO3PCHOHCOO)4H20
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        99.98479
_pd_proc_2theta_range_min        5.00579
_pd_proc_info_datetime           2009-05-27T09:14:39
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 25 terms.

 Shifted Chebyshev function of 1st kind

      1:    477.489     2:   -376.032     3:    96.1125     4:    31.5369

      5:   -61.6820     6:    15.6007     7:    28.9568     8:   -33.1492

      9:    14.5877    10:    5.93067    11:   -12.1074    12:    8.04765

     13:   0.866475    14:   -7.87277    15:    3.98393    16:   0.408015

     17:  -0.380647    18:  -0.335481    19:    2.23446    20:  -0.174634

     21:   0.322487    22:  -0.733425    23:    2.52505    24:   -2.16968

     25:    2.52450

;
_pd_proc_ls_prof_R_factor        0.0358
_pd_proc_ls_prof_wR_expected     0.0412
_pd_proc_ls_prof_wR_factor       0.0463
_refine_ls_goodness_of_fit_all   1.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     19
_refine_ls_R_Fsqd_factor         0.10216
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.090
_reflns_d_resolution_low         6.750
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_total             742
_cod_data_source_file            ic902048b_si_002_1.cif
_cod_data_source_block           Mg(HO3PCHOHCOO)4H20_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 (31 time).

'_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 (32
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1835.19(5)
_cod_original_formula_sum        'C2 Mg O10 H11 P'
_cod_database_code               4314580