Syntheses, crystal and electronic structures of compounds AM(PO4)2 (A = Sr, M = Ti, Sn; A = Ba, M = Sn)
Zhao, Dan; Zhang, Hao; Xie, Zhi; Zhang, Wei-Long; Yang, Song-Ling; Cheng, Wen-Dan; Dalton Transactions  (2009) 5310–5318; doi:10.1039/b822336j

data_7001616
_publ_section_title
;
 Syntheses, crystal and electronic structures of compounds AM(PO4)2 (A
 = Sr, M = Ti, Sn; A = Ba, M = Sn)
;
_journal_issue                   27
_journal_name_full               'Dalton Transactions'
_journal_page_first              5310
_journal_page_last               5318
_journal_paper_doi               10.1039/b822336j
_journal_year                    2009
_chemical_formula_sum            'Ba O8 P2 Sn'
_chemical_formula_weight         445.97
_chemical_name_common            'Barium Tin Diphosphate'
_chemical_name_systematic
;
Barium Tin Diphosphate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.561(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.214(2)
_cell_length_b                   5.2456(13)
_cell_length_c                   7.8938(19)
_cell_measurement_reflns_used    482
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.54
_cell_volume                     339.05(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            940
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.934
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.439011
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.221(11)
_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   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0510P)^2^+1.2734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                346
_reflns_number_total             360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822336j.txt
_cod_data_source_block           BaSnP2O8
_cod_original_cell_volume        339.04(14)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7001616