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_4001478
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.5739
_cell_length_b                   9.5739
_cell_length_c                   15.8069
_cell_measurement_temperature    293
_cell_volume                     1254.744
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'Position sensitive detector'
_diffrn_measurement_device_type  'STOE Stadi M-MP'
_diffrn_radiation_monochromator  Ge111
_diffrn_radiation_type           'Cu K\a1'
_diffrn_radiation_wavelength     1.54059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    2.4584
_exptl_crystal_F_000             864
_pd_char_colour                  colorless
_pd_char_particle_morphology     '50 mu'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        109.980
_pd_meas_2theta_range_min        5.000
_pd_meas_number_of_points        5250
_pd_meas_scan_method             'continuous scan'
_pd_prep_pressure                ambient
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        109.98
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  '18 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0328
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0468
_pd_spec_mounting
'sealed glass capillary with diameter o.3 mm''
_pd_spec_shape                   powder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.3
_pd_spec_size_thick              0.3
_refine_ls_extinction_method     none
_refine_ls_number_parameters     70
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          4.7707
_refine_ls_shift/su_mean         0.4769
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0343
_cod_data_source_file            cm051577osi20050719_102905.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        1254.729
_cod_original_sg_symbol_Hall     'P 65;2#0,0,1/12'
_cod_original_formula_sum        'H6 B O11 P2 Sc'
_cod_database_code               4001478