Synthesis and structures of two isostructural phosphites, Fe~11~(HPO~3~)~8~(OH)~6~ and Mn~11~(HPO~3~)~8~(OH)~6~
Attfield, Martin P.; Morris, Russell E.; Cheetham, Anthony K.; Acta Crystallographica Section C 50 (1994) 981–984; doi:10.1107/S0108270194001368

data_2009845
_publ_section_title
;
 Synthesis and structures of two isostructural phosphites,
 Fe~11~(HPO~3~)~8~(OH)~6~ and Mn~11~(HPO~3~)~8~(OH)~6~
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              981
_journal_page_last               984
_journal_paper_doi               10.1107/S0108270194001368
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '11Fe 2+ , 8H P O3 2- , 6O H 1-'
_chemical_formula_structural     'Fe11 (H P O3)8 (O H)6'
_chemical_formula_sum            'Fe11 H14 O30 P8'
_chemical_formula_weight         1356.1
_chemical_name_systematic        ' Iron Hydroxyphosphite'
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.9994(8)
_cell_length_b                   12.9994(8)
_cell_length_c                   5.0932(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.829
_cell_measurement_theta_min      18.957
_cell_volume                     745.36(8)
_computing_data_collection       'Enraf-Nonius software'
_computing_data_reduction        'RC85 (Baird, 1987)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1989)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4-MACH'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_source         'Xray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2089
_diffrn_reflns_theta_max         36
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    47.1
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   '\y scan (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_description       Needle
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.613
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_reflns         289
_refine_ls_number_restraints     2
_refine_ls_R_factor_obs          0.0243
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'Tukey-Prince fitted using Chebyshev polynomial'
_refine_ls_wR_factor_obs         0.0283
_reflns_number_observed          289
_reflns_number_total             361
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br1071.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '293K' was changed to '293' -
the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '293K' was changed to '293' -
the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Hexagonal' changed to
'hexagonal' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'H14 Fe11 O30 P8'
_cod_database_code               2009845