Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks
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_4000300
_publ_section_title
;
 Hydrothermal synthesis and structural characterization of four scandium
 phosphate frameworks
;
_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_moiety         '2(Sc+3)0.5, 2(HPO4)-2, 0.5(NH3CH2CH2NH3)2+'
_chemical_formula_sum            'C H7 N O8 P2 Sc'
_chemical_formula_weight         267.98
_chemical_name_common            02189a
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 117.272(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4111(15)
_cell_length_b                   9.1066(15)
_cell_length_c                   9.6950(15)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.007
_cell_measurement_theta_min      3.307
_cell_volume                     738.5(2)
_database_code_amcsd             0012218
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.9054
_exptl_absorpt_correction_T_min  0.8013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bipyramid
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0448P)^2^+0.5527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0884
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4000300
_amcsd_formula_title             (C2N2H10)2Sc4(HPO4)8