Crystal structure of barium iron(II) (monophosphate- hydrogenmonoborate-monophosphate), BaFe[BP2O8(OH)]
Prashanth W. Menezes; Stefan Hoffmann; Yurii Prots; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 223 (2008) 337–; doi:

data_8102999
_publ_section_title
;
 Crystal structure of barium iron(II) (monophosphate-
 hydrogenmonoborate-monophosphate), BaFe[BP2O8(OH)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              337
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'H1 B1 Ba1 Fe1 O1 P1'
_chemical_formula_sum            'B Ba Fe H O9 P2'
_chemical_formula_weight         410.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2008-07-08T18:49:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                89.047(15)
_cell_angle_beta                 79.211(12)
_cell_angle_gamma                87.446(14)
_cell_formula_units_Z            2
_cell_length_a                   5.3393(4)
_cell_length_b                   8.0179(9)
_cell_length_c                   8.3443(10)
_cell_measurement_reflns_used    2842
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8553
_cell_measurement_theta_min      2.4845
_cell_volume                     350.54(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'DIAMOND VERSION 3.1 E (2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.846
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details
;
        scan:
        Number of images: 450
                   Slice: -180.0000 - 180.0000
             Image width: 0.8000
                Exp time: 5.0000
           Rotation axis: Phi
                   Omega: 0.0000
                     Chi: 0.0000
                     Phi: 0.0000
                     XTD: 42.0300
                  2theta: -25.0000
        scan:
        Number of images: 70
                   Slice: -38.0000 - 18.0000
             Image width: 0.8000
                Exp time: 5.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: -5.0000
                     XTD: 42.0300
                  2theta: -25.0000
        scan:
        Number of images: 70
                   Slice: -38.0000 - 18.0000
             Image width: 0.8000
                Exp time: 5.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: 25.0000
                     XTD: 42.0300
                  2theta: -25.0000
        scan:
        Number of images: 70
                   Slice: -38.0000 - 18.0000
             Image width: 0.8000
                Exp time: 5.0000
           Rotation axis: Omega
                   Omega: 0.0000
                     Chi: -90.0000
                     Phi: 55.0000
                     XTD: 42.0300
                  2theta: -25.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       '\f, \w'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6869
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.09
_diffrn_reflns_theta_max         33.09
_diffrn_reflns_theta_min         2.48
_diffrn_source_current           32
_diffrn_source_power             1.6
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.136
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5038
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.537
_refine_diff_density_min         -2.772
_refine_ls_extinction_coef       0.0039(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.0782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                2119
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409965.cff
_cod_data_source_block           pm_1405c_voll
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H B Ba Fe O9 P2'
_cod_database_code               8102999