Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks Locality: synthetic
Bull, I.; Young, V.; Teat, S. J.; Peng, L.; Grey, C. P.; Parise, J. B.; Chemistry of Materials 15 (2003) 3818–3825; doi:10.1021/cm030306f

data_4000302
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of four scandium
 phosphate frameworks
 Locality: synthetic
;
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3818
_journal_page_last               3825
_journal_paper_doi               10.1021/cm030306f
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'H4 O6 P Sc'
_chemical_formula_weight         175.96
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.253(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4429(8)
_cell_length_b                   10.2513(15)
_cell_length_c                   8.9094(11)
_cell_measurement_reflns_used    1563
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      4.20
_cell_volume                     497.11(12)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART PROTEUM 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6845
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2327
_diffrn_reflns_theta_max         21.47
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.744
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         626
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0999P)^2^+6.3185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                589
_reflns_number_total             626
_reflns_threshold_expression     I>2\s(I)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4000302