Crystal structure of potassium scandium (monophosphate-hydrogenmonoborate- monophosphate), KSc[BP~2~O~8~(OH)]
Menezes, P. W.; Hoffmann, S.; Prots, Yu.; Kniep, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 251–252; doi:

data_8102947
_publ_section_title
;
Crystal structure of potassium scandium (monophosphate-hydrogenmonoborate-
monophosphate), KSc[BP~2~O~8~(OH)]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              251
_journal_page_last               252
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'B2 H2 K2 O18 P4 Sc2'
_chemical_formula_weight         603.64
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-06-14T13:41:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.216(11)
_cell_angle_beta                 79.701(6)
_cell_angle_gamma                86.667(11)
_cell_formula_units_Z            1
_cell_length_a                   5.2696(2)
_cell_length_b                   8.2739(8)
_cell_length_c                   8.3890(5)
_cell_measurement_reflns_used    2765
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      31.5276
_cell_measurement_theta_min      2.4662
_cell_volume                     359.18(4)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.8
_diffrn_measured_fraction_theta_max 0.8
_diffrn_measurement_details
;
scan:
 Number of images: 600
            Slice: 0.0000 - 360.0000
      Image width: 0.6000
         Exp time: 60.0000
    Rotation axis: Phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 42.0700
           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: 42.0700
           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: -45.0000
              XTD: 42.0700
           2theta: -10.0000
;
_diffrn_measurement_device       'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_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  0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6078
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         2.47
_diffrn_source_current           48.0000
_diffrn_source_power             2.4000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.595
_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   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.6870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                1783
_reflns_number_total             1918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409883.cff
_cod_data_source_block           PM_714_KScBP2O9H
_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_cell_volume        359.18(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'H1 B1 K1 O9 P2 Sc1'
_cod_database_code               8102947