Chirality and Magnetism in a Novel Series of Isotypic Borophosphates: MII[BPO4(OH)2] (MII= Mn, Fe, Co)
Huang, Ya-Xi; Ewald, Bastian; Schnelle, Walter; Prots, Yurii; Kniep, Rüdiger; Inorganic Chemistry 45 (2006) 7578–7580; doi:10.1021/ic0607991

data_4332751
_publ_section_title
;
 Chirality and Magnetism in a Novel Series of Isotypic
 Borophosphates:&#x00A0; MII[BPO4(OH)2] (MII= Mn, Fe, Co)
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7578
_journal_page_last               7580
_journal_paper_doi               10.1021/ic0607991
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'B Fe H2 O6 P'
_chemical_formula_weight         195.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   7.4844(4)
_cell_length_b                   7.4844(4)
_cell_length_c                   12.8436(11)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5050
_cell_measurement_theta_min      3.1436
_cell_volume                     623.06(7)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: 0.0000 - 240.0000
         Image width: 0.6000
            Exp time: 60.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 42.0900
              2theta: -20.0000
scan:
    Number of images: 100
               Slice: -35.0000 - 25.0000
         Image width: 0.6000
            Exp time: 60.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 5.0000
                 XTD: 42.0900
              2theta: -20.0000
;
_diffrn_measurement_device_type  'RIGAKU AFC7 CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5122
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7706
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0226P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.059
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                1170
_reflns_number_total             1235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0607991sup1.cif
_cod_data_source_block           Fe[BPO4(OH)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P32 2 1'
_cod_original_formula_sum        'H2 B Fe O6 P'
_cod_database_code               4332751