Selective Detection of Cs+in Water Solutions via One-Step Formation of a New Type of Struvite-Like Phosphate
Ferdov, Stanislav; Lin, Zhi; Chemistry of Materials 22 (2010) 5345–; doi:10.1021/cm101657z

data_4000911
_publ_section_title
;
 Selective Detection of Cs+in Water Solutions via One-Step Formation of a
 New Type of Struvite-Like Phosphate
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5345
_journal_paper_doi               10.1021/cm101657z
_journal_volume                  22
_journal_year                    2010
_chemical_formula_structural     'Cs [Mn (O H2)6] (P O4)'
_chemical_formula_sum            'Cs2 H12 Mn2 O20 P2'
_chemical_formula_weight         757.616
_chemical_name_common            'Cs-Mn-struvite (hexagonal)'
_chemical_name_systematic        ' struvite'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            2
_cell_length_a                   6.986813(9)
_cell_length_b                   6.986813(9)
_cell_length_c                   12.037947(2)
_cell_volume                     508.9104(9)
_computing_publication_material  DIAMOND
_computing_structure_refinement  FULLPROF
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      300
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540600
_diffrn_source_target            Cu
_pd_meas_2theta_range_inc        0.040107
_pd_meas_2theta_range_max        100
_pd_meas_2theta_range_min        13.03005
_pd_meas_number_of_points        2543
_pd_proc_2theta_range_inc        0.040107
_pd_proc_2theta_range_max        114.9054
_pd_proc_2theta_range_min        12.9535
_pd_proc_info_data_reduction     no
_pd_proc_info_excluded_regions   no
_pd_proc_ls_background_function  'Linear interpolation'
_pd_proc_ls_pref_orient_corr     ' no'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        3.4456
_pd_proc_ls_prof_wR_expected     2.4420
_pd_proc_ls_prof_wR_factor       4.5524
_refine_ls_number_parameters     69
_refine_ls_number_reflns         332
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.3604
_cod_data_source_file            cm101657z_si_001.cif
_cod_data_source_block           phase
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        508.91(15)
_cod_original_formula_sum        'Cs2 Mn2 P2 O20 H12'
_cod_database_code               4000911
_pd_instr                        ' 'X'Pert Philips; Bragg-Brentano''
_pd_proc_ls_prof_cr_factor       16.0382
_pd_proc_ls_prof_cwr_factor      12.5018
_pd_proc_ls_prof_cwr_expected    6.7061
_pd_proc_ls_prof_chi2            3.4754
_pd_proc_ls_prof_echi2           3.6404