Crystal Structure and Thermochemical Properties of a First Scandium Borophosphate, Sc(H2O)2[BP2O8]·H2O
Ewald, Bastian; Prots, Yurii; Kudla, Christian; Grüner, Daniel; Cardoso-Gil, Raul; Kniep, Rüdiger; Chemistry of Materials 18 (2006) 673–; doi:10.1021/cm051577o

data_4001477
_publ_section_title
;
 Crystal Structure and Thermochemical Properties of a First Scandium
 Borophosphate, Sc(H2O)2[BP2O8]&#x00B7;H2O
;
_journal_issue                   3
_journal_name_full               'Chemistry of Materials'
_journal_page_first              673
_journal_paper_doi               10.1021/cm051577o
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'B H6 O11 P2 Sc'
_chemical_formula_weight         299.76
_chemical_name_systematic
; 
Diaqua-scandium catena-monoboro-bisphosphate monohydrate
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_audit_creation_date             2005-05-24
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.5752(3)
_cell_length_b                   9.5752(3)
_cell_length_c                   15.8145(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1255.69(7)
_computing_cell_refinement       'CSD (Akselrud, 1993)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
scan:
    Number of images: 400
               Slice: -70.0000 - 170.0000
         Image width: 0.6000
            Exp time: 40.0000
       Rotation axis: Phi
               Omega: 0.0000
                 Chi: 0.0000
                 Phi: 0.0000
                 XTD: 41.9000
              2theta: -25.0000
scan:
    Number of images: 95
               Slice: -38.0000 - 19.0000
         Image width: 0.6000
            Exp time: 40.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: -90.0000
                 Phi: 55.0000
                 XTD: 41.9000
              2theta: -25.0000
;
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13913
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        33.5
_diffrn_reflns_theta_max         33.5
_diffrn_reflns_theta_min         2.77
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8752
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.515
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_coef       0.0017(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0113P)^2^+6.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                1555
_reflns_number_total             1585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm051577osi20050719_102835.cif
_cod_data_source_block           BE_H041b
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(5)22
_cod_original_formula_sum        'H6 B O11 P2 Sc'
_cod_database_code               4001477