Hydroxyapatites as Versatile Inorganic Hosts of Unusual Pentavalent Manganese Cations
Varela, Aurea; Gómez-Recio, Isabel; Serrador, Laura; Hernando, María; Matesanz, Emilio; Torres-Pardo, Almudena; Fernández-Díaz, María Teresa; Martínez, Jose L.; Gonell, Francisco; Rousse, Gwenaelle; Sanchez, Clément; Laberty-Robert, Christel; Portehault, David; González-Calbet, José M.; Parras, Marina; Chemistry of Materials 32 (2020) 10584–10593; doi:10.1021/acs.chemmater.0c03673

data_4003843
_publ_section_title
;
 Hydroxyapatites as Versatile Inorganic Hosts of Unusual Pentavalent
 Manganese Cations
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              10584
_journal_page_last               10593
_journal_paper_doi               10.1021/acs.chemmater.0c03673
_journal_volume                  32
_journal_year                    2020
_chemical_formula_structural     Sr5(Mn0.947Si0.053O4)3(OH)0.84
_chemical_formula_sum            'H0.84 Mn2.841 O12.84 Si0.159 Sr5'
_chemical_formula_weight         804.97
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.000
_cell_formula_units_Z            2
_cell_length_a                   9.95720(16)
_cell_length_b                   9.95720(16)
_cell_length_c                   7.44779(16)
_cell_measurement_temperature    300
_cell_volume                     639.49(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'High-resolution two-axis diffractometer'
_diffrn_radiation_monochromator  Ge[115]
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59400
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B Institute Laue Langevin'
_exptl_crystal_density_diffrn    4.148
_exptl_crystal_description       prism
_pd_char_colour                  green
_pd_instr_location
' 'Institute Laue Langevin, Grenoble (France)''
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.05000
_pd_meas_number_of_points        3199
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.9511
_pd_proc_2theta_range_min        0.0511
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.2747
_pd_proc_ls_prof_wR_expected     1.0452
_pd_proc_ls_prof_wR_factor       1.6980
_pd_proc_wavelength              1.594000
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   1.6
_refine_ls_number_parameters     26
_refine_ls_number_reflns         483
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            2.7310
_cod_data_source_file            cm0c03673_si_005.cif
_cod_data_source_block           HApMnSi
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4003840--4003843.cif.
;
_cod_original_cell_volume        639.488(20)
_cod_database_code               4003843
_pd_proc_ls_prof_cr_factor       8.4073
_pd_proc_ls_prof_cwr_factor      8.8286
_pd_proc_ls_prof_cwr_expected    5.4343
_pd_proc_ls_prof_chi2            2.6394
_pd_proc_ls_prof_echi2           2.6394