Fe^II^~2~(PO~4~)(OH), a synthetic analogue of wolfeite
Hatert, Frédéric; Acta Crystallographica Section C 63 (2007) i119–i121; doi:10.1107/S0108270107053462

data_2016342
_publ_section_title
;
 Fe^II^~2~(PO~4~)(OH), a synthetic analogue of wolfeite
;
_journal_coeditor_code           IZ3034
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i119
_journal_page_last               i121
_journal_paper_doi               10.1107/S0108270107053462
_journal_volume                  63
_journal_year                    2007
_chemical_formula_analytical     Fe2.04(PO4)(OH)
_chemical_formula_iupac          'Fe2 (P O4) (O H)'
_chemical_formula_moiety         'Fe2 H O5 P'
_chemical_formula_structural     Fe2(PO4)(OH)
_chemical_formula_sum            'Fe2 H O5 P'
_chemical_formula_weight         223.67
_chemical_name_common            'Ferrous iron hydroxide phosphate'
_chemical_name_systematic        'diiron(II) phosphate hydroxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.2650(10)
_cell_length_b                   13.1970(10)
_cell_length_c                   9.7385(9)
_cell_measurement_reflns_used    7779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.56
_cell_measurement_theta_min      3.10
_cell_volume                     1493.7(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur with Sapphire2 CCD-area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23682
_diffrn_reflns_theta_full        39.56
_diffrn_reflns_theta_max         39.56
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  75
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.090
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
after shape optimization (CrysAlis RED; Oxford Diffraction, 2002)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Small isometric crystal'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.736
_refine_ls_extinction_coef       0.00104(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         8936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                4515
_reflns_number_total             8936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            iz3034.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        1493.8(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2016342
_cod_database_fobs_code          2016342