#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103059.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8103059
loop_
_publ_author_name
'Dan Zhao'
'Feifei Li'
'Aiyun Zhang'
_publ_section_title
;
 Crystal structure of calcium tin phosphate(V), CaSn4(PO4)6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              627
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'Ca0.5 O12 P3 Sn2'
_chemical_formula_weight         542.33
_chemical_name_systematic
; 
 Calcium Tin Phosphate(V)(0.5/2/3) 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.3601(12)
_cell_length_b                   8.3601(12)
_cell_length_c                   22.722(7)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.6906
_cell_volume                     1375.3(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2004)'
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku, 2004)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
; 
SHELXS-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3372
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    6.319
_exptl_absorpt_correction_T_max  0.4508
_exptl_absorpt_correction_T_min  0.3959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.434
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0105(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0157
_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/[σ²(Fo²)+(0.0203P)²+3.5544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                676
_reflns_number_total             702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710055.cff
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca0.50 O12 P3 Sn2'
_cod_database_code               8103059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.0000 0.0000 0.147195(10) 0.00390(11) Uani 1 3 d S . .
Sn2 Sn 0.3333 0.6667 0.018672(10) 0.00397(11) Uani 1 3 d S . .
P1 P 0.37617(7) 0.33023(7) 0.08185(2) 0.00465(14) Uani 1 1 d . . .
O1 O 0.1655(2) 0.1948(2) 0.08603(6) 0.0074(3) Uani 1 1 d . . .
O2 O 0.4155(2) 0.5238(2) 0.06874(7) 0.0100(3) Uani 1 1 d . . .
O3 O 0.4385(2) 0.2499(2) 0.03238(7) 0.0133(4) Uani 1 1 d . . .
O4 O 0.4653(2) 0.3342(2) 0.14054(7) 0.0121(3) Uani 1 1 d . . .
Ca1 Ca 0.0000 0.0000 0.0000 0.0233(3) Uani 1 6 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Sn1 O4 95.13(6) 13 15_445 ?
O4 Sn1 O4 95.13(6) 13 14_455 ?
O4 Sn1 O4 95.13(6) 15_445 14_455 ?
O4 Sn1 O1 96.88(6) 13 . ?
O4 Sn1 O1 167.30(6) 15_445 . ?
O4 Sn1 O1 87.91(6) 14_455 . ?
O4 Sn1 O1 167.30(6) 13 2 ?
O4 Sn1 O1 87.91(6) 15_445 2 ?
O4 Sn1 O1 96.88(6) 14_455 2 ?
O1 Sn1 O1 79.47(6) . 2 ?
O4 Sn1 O1 87.91(6) 13 3 ?
O4 Sn1 O1 96.88(6) 15_445 3 ?
O4 Sn1 O1 167.30(6) 14_455 3 ?
O1 Sn1 O1 79.47(6) . 3 ?
O1 Sn1 O1 79.47(6) 2 3 ?
O4 Sn1 Ca1 121.55(5) 13 . ?
O4 Sn1 Ca1 121.55(5) 15_445 . ?
O4 Sn1 Ca1 121.55(5) 14_455 . ?
O1 Sn1 Ca1 47.58(4) . . ?
O1 Sn1 Ca1 47.58(4) 2 . ?
O1 Sn1 Ca1 47.58(4) 3 . ?
O2 Sn2 O2 90.92(7) 3_565 2_665 ?
O2 Sn2 O2 90.92(7) 3_565 . ?
O2 Sn2 O2 90.92(7) 2_665 . ?
O2 Sn2 O3 89.16(7) 3_565 11_565 ?
O2 Sn2 O3 89.20(7) 2_665 11_565 ?
O2 Sn2 O3 179.85(6) . 11_565 ?
O2 Sn2 O3 89.20(7) 3_565 12 ?
O2 Sn2 O3 179.85(7) 2_665 12 ?
O2 Sn2 O3 89.16(7) . 12 ?
O3 Sn2 O3 90.72(7) 11_565 12 ?
O2 Sn2 O3 179.85(6) 3_565 10_665 ?
O2 Sn2 O3 89.16(7) 2_665 10_665 ?
O2 Sn2 O3 89.20(7) . 10_665 ?
O3 Sn2 O3 90.72(7) 11_565 10_665 ?
O3 Sn2 O3 90.72(7) 12 10_665 ?
O2 P1 O4 107.91(10) . . ?
O2 P1 O3 112.72(10) . . ?
O4 P1 O3 112.59(10) . . ?
O2 P1 O1 110.72(8) . . ?
O4 P1 O1 109.14(9) . . ?
O3 P1 O1 103.71(9) . . ?
O2 P1 Ca1 111.59(6) . . ?
O4 P1 Ca1 136.03(7) . . ?
O3 P1 Ca1 68.44(7) . . ?
O1 P1 Ca1 38.04(6) . . ?
P1 O1 Sn1 133.47(9) . . ?
P1 O1 Ca1 119.30(8) . . ?
Sn1 O1 Ca1 94.55(6) . . ?
P1 O2 Sn2 142.61(10) . . ?
P1 O3 Sn2 137.39(10) . 10_665 ?
P1 O4 Sn1 150.15(11) . 13 ?
O1 Ca1 O1 64.25(6) 10 12 ?
O1 Ca1 O1 115.75(6) 10 3 ?
O1 Ca1 O1 180.00(7) 12 3 ?
O1 Ca1 O1 64.25(6) 10 11 ?
O1 Ca1 O1 64.25(6) 12 11 ?
O1 Ca1 O1 115.75(6) 3 11 ?
O1 Ca1 O1 115.75(6) 10 2 ?
O1 Ca1 O1 115.75(6) 12 2 ?
O1 Ca1 O1 64.25(6) 3 2 ?
O1 Ca1 O1 180.00(13) 11 2 ?
O1 Ca1 O1 180.0 10 . ?
O1 Ca1 O1 115.75(6) 12 . ?
O1 Ca1 O1 64.25(6) 3 . ?
O1 Ca1 O1 115.75(6) 11 . ?
O1 Ca1 O1 64.25(6) 2 . ?
O1 Ca1 Sn1 37.88(3) 10 10 ?
O1 Ca1 Sn1 37.88(3) 12 10 ?
O1 Ca1 Sn1 142.12(3) 3 10 ?
O1 Ca1 Sn1 37.88(3) 11 10 ?
O1 Ca1 Sn1 142.12(3) 2 10 ?
O1 Ca1 Sn1 142.12(3) . 10 ?
O1 Ca1 Sn1 142.12(3) 10 . ?
O1 Ca1 Sn1 142.12(3) 12 . ?
O1 Ca1 Sn1 37.88(3) 3 . ?
O1 Ca1 Sn1 142.12(3) 11 . ?
O1 Ca1 Sn1 37.88(3) 2 . ?
O1 Ca1 Sn1 37.88(3) . . ?
Sn1 Ca1 Sn1 180.0 10 . ?
O1 Ca1 P1 22.67(3) 10 10 ?
O1 Ca1 P1 73.79(4) 12 10 ?
O1 Ca1 P1 106.21(4) 3 10 ?
O1 Ca1 P1 86.89(4) 11 10 ?
O1 Ca1 P1 93.11(4) 2 10 ?
O1 Ca1 P1 157.33(3) . 10 ?
Sn1 Ca1 P1 57.960(12) 10 10 ?
Sn1 Ca1 P1 122.040(12) . 10 ?
O1 Ca1 P1 86.89(4) 10 12 ?
O1 Ca1 P1 22.67(3) 12 12 ?
O1 Ca1 P1 157.33(3) 3 12 ?
O1 Ca1 P1 73.79(4) 11 12 ?
O1 Ca1 P1 106.21(4) 2 12 ?
O1 Ca1 P1 93.11(4) . 12 ?
Sn1 Ca1 P1 57.960(12) 10 12 ?
Sn1 Ca1 P1 122.040(12) . 12 ?
P1 Ca1 P1 94.465(16) 10 12 ?
O1 Ca1 P1 93.11(4) 10 3 ?
O1 Ca1 P1 157.33(3) 12 3 ?
O1 Ca1 P1 22.67(3) 3 3 ?
O1 Ca1 P1 106.21(4) 11 3 ?
O1 Ca1 P1 73.79(4) 2 3 ?
O1 Ca1 P1 86.89(4) . 3 ?
Sn1 Ca1 P1 122.040(12) 10 3 ?
Sn1 Ca1 P1 57.960(12) . 3 ?
P1 Ca1 P1 85.535(16) 10 3 ?
P1 Ca1 P1 180.000(18) 12 3 ?
O1 Ca1 P1 106.21(4) 10 2 ?
O1 Ca1 P1 93.11(4) 12 2 ?
O1 Ca1 P1 86.89(4) 3 2 ?
O1 Ca1 P1 157.33(3) 11 2 ?
O1 Ca1 P1 22.67(3) 2 2 ?
O1 Ca1 P1 73.79(4) . 2 ?
Sn1 Ca1 P1 122.040(12) 10 2 ?
Sn1 Ca1 P1 57.960(12) . 2 ?
P1 Ca1 P1 85.535(16) 10 2 ?
P1 Ca1 P1 85.535(16) 12 2 ?
P1 Ca1 P1 94.465(16) 3 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 O4 1.9802(16) 13 ?
Sn1 O4 1.9802(16) 15_445 ?
Sn1 O4 1.9803(16) 14_455 ?
Sn1 O1 2.0600(15) . ?
Sn1 O1 2.0601(15) 2 ?
Sn1 O1 2.0601(15) 3 ?
Sn1 Ca1 3.3446(11) . ?
Sn2 O2 2.0031(15) 3_565 ?
Sn2 O2 2.0031(16) 2_665 ?
Sn2 O2 2.0031(15) . ?
Sn2 O3 2.0346(16) 11_565 ?
Sn2 O3 2.0346(16) 12 ?
Sn2 O3 2.0347(16) 10_665 ?
P1 O2 1.5114(16) . ?
P1 O4 1.5198(16) . ?
P1 O3 1.5282(16) . ?
P1 O1 1.5491(15) . ?
P1 Ca1 3.5054(7) . ?
O1 Ca1 2.4766(15) . ?
O3 Sn2 2.0347(16) 10_665 ?
O4 Sn1 1.9801(15) 13 ?
Ca1 O1 2.4766(15) 10 ?
Ca1 O1 2.4766(15) 12 ?
Ca1 O1 2.4766(15) 3 ?
Ca1 O1 2.4766(15) 11 ?
Ca1 O1 2.4766(15) 2 ?
Ca1 Sn1 3.3445(11) 10 ?
Ca1 P1 3.5054(7) 10 ?
Ca1 P1 3.5054(7) 12 ?
Ca1 P1 3.5054(7) 3 ?
Ca1 P1 3.5054(7) 2 ?
