data_Sn2B7O12F

_audit_update_record
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2018-08-23 # Formatted by publCIF

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_publcif_datablock.id '{d5944d16-fa9d-4f77-9d91-cf06101c000a}'

_publ_section_exptl_refinement
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(type here to add)
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_publ_section_exptl_prep
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(type here to add)
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_publ_manuscript_text
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(type here to add)
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_audit_creation_method            SHELXL-2013
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'B7 F O12 Sn2' 
_chemical_formula_weight          524.05

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'B'  'B'   0.0013   0.0007
 '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'
 'F'  'F'   0.0171   0.0103
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'
 
_cell_length_a                    10.3799(2)
_cell_length_b                    8.5978(2)
_cell_length_c                    23.7071(8)
_cell_angle_alpha                 90
_cell_angle_beta                  93.5650(10)
_cell_angle_gamma                 90
_cell_volume                      2111.63(10)
_cell_formula_units_Z             8
_cell_measurement_temperature     297(2)
_cell_measurement_reflns_used     36715
_cell_measurement_theta_min       3.079
_cell_measurement_theta_max       25.242
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.297          
_exptl_crystal_F_000              1920
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.025
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     4.814
_shelx_estimated_absorpt_T_min    0.699
_shelx_estimated_absorpt_T_max    0.953
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6858 
_exptl_absorpt_correction_T_max   0.7479 
_exptl_absorpt_process_details    
;
'SADABS 2007/2 (Sheldrick, G.M., 2007)'
; 
_exptl_special_details
?
 
_diffrn_ambient_temperature       297(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                      
_diffrn_measurement_device_type   'D8 Venture Bruker'   
_diffrn_measurement_method        'generic phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             36715
_diffrn_reflns_av_unetI/netI      0.0236
_diffrn_reflns_av_R_equivalents   0.0537
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -33
_diffrn_reflns_limit_l_max        33
_diffrn_reflns_theta_min          3.079
_diffrn_reflns_theta_max          30.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              3084
_reflns_number_gt                 2674
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
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_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0210P)²+27.7161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3084
_refine_ls_number_parameters      199
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0445
_refine_ls_R_factor_gt            0.0349
_refine_ls_wR_factor_ref          0.0688
_refine_ls_wR_factor_gt           0.0667
_refine_ls_goodness_of_fit_ref    1.158
_refine_ls_restrained_S_all       1.158
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Sn1 Sn 0.40412(3) 0.66830(4) 0.00535(2) 0.01289(8) Uani 1 1 d . . . . .
Sn2 Sn 0.36537(3) 0.43012(3) 0.16216(2) 0.01347(8) Uani 1 1 d . . . . .
B1 B 0.2214(4) 0.7372(5) 0.2225(2) 0.0103(8) Uani 1 1 d . . . . .
B2 B 0.3193(5) 0.9964(6) 0.2214(2) 0.0138(9) Uani 1 1 d . . . . .
B3 B 0.4306(5) 0.7816(6) 0.1808(2) 0.0126(9) Uani 1 1 d . . . . .
B4 B 0.5945(4) 0.8328(5) 0.1143(2) 0.0093(8) Uani 1 1 d . . . . .
B5 B 0.5922(5) 1.1196(6) 0.1409(2) 0.0120(9) Uani 1 1 d . . . . .
B6 B 0.4294(5) 1.0210(6) 0.0751(2) 0.0109(8) Uani 1 1 d . . . . .
B7 B 0.7000(4) 0.6274(5) 0.0577(2) 0.0105(9) Uani 1 1 d . . . . .
O12 O 0.2357(3) 0.8967(3) 0.24407(12) 0.0102(6) Uani 1 1 d . . . . .
O13 O 0.3492(3) 0.6770(3) 0.20383(13) 0.0104(6) Uani 1 1 d . . . . .
O15 O 0.1324(3) 0.7398(4) 0.17292(14) 0.0167(7) Uani 1 1 d . . . . .
O21 O 0.1739(3) 0.6487(4) 0.26764(15) 0.0183(7) Uani 1 1 d . . . . .
O23 O 0.4070(4) 0.9385(4) 0.18502(17) 0.0267(9) Uani 1 1 d . . . . .
O34 O 0.5348(3) 0.7312(3) 0.15427(13) 0.0125(6) Uani 1 1 d . . . . .
O45 O 0.6517(3) 0.9751(3) 0.14311(12) 0.0098(5) Uani 1 1 d . . . . .
O46 O 0.4940(3) 0.8828(4) 0.07038(13) 0.0117(6) Uani 1 1 d . . . . .
O47 O 0.7044(3) 0.7539(4) 0.09177(13) 0.0113(6) Uani 1 1 d . . . . .
O56 O 0.4876(3) 1.1443(4) 0.10247(14) 0.0145(6) Uani 1 1 d . . . . .
O67 O 0.3078(3) 1.0343(4) 0.04997(14) 0.0165(6) Uani 1 1 d . . . . .
O7 O 0.5917(3) 0.5800(4) 0.02725(15) 0.0192(7) Uani 1 1 d . . . . .
F1 F 0.3465(3) 0.5729(4) 0.07924(13) 0.0282(7) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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 F1 2.057(3) . ?
Sn1 O7 2.124(3) . ?
Sn1 O7 2.272(3) 5_665 ?
Sn1 O46 2.543(3) . ?
Sn2 O45 2.269(3) 3_445 ?
Sn2 F1 2.315(3) . ?
Sn2 O13 2.351(3) . ?
Sn2 O12 2.533(3) 4_545 ?
B1 O21 1.427(6) . ?
B1 O15 1.448(6) . ?
B1 O12 1.468(5) . ?
B1 O13 1.515(5) . ?
B2 O21 1.336(5) 4 ?
B2 O12 1.355(6) . ?
B2 O23 1.385(6) . ?
B3 O34 1.356(6) . ?
B3 O13 1.371(6) . ?
B3 O23 1.375(6) . ?
B4 O34 1.455(6) . ?
B4 O47 1.457(5) . ?
B4 O46 1.491(5) . ?
B4 O45 1.505(5) . ?
B5 O15 1.334(6) 3 ?
B5 O45 1.387(6) . ?
B5 O56 1.389(6) . ?
B6 O56 1.365(6) . ?
B6 O67 1.366(5) . ?
B6 O46 1.373(5) . ?
B7 O47 1.353(5) . ?
B7 O7 1.361(6) . ?
B7 O67 1.397(5) 3_545 ?
O12 Sn2 2.533(3) 4 ?
O15 B5 1.334(6) 3_445 ?
O21 B2 1.336(5) 4_545 ?
O45 Sn2 2.269(3) 3 ?
O67 B7 1.398(5) 3_455 ?
O7 Sn1 2.272(3) 5_665 ?
 
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
F1 Sn1 O7 87.70(14) . . ?
F1 Sn1 O7 85.85(13) . 5_665 ?
O7 Sn1 O7 73.18(13) . 5_665 ?
F1 Sn1 O46 83.57(11) . . ?
O7 Sn1 O46 79.34(11) . . ?
O7 Sn1 O46 150.87(11) 5_665 . ?
O45 Sn2 F1 73.18(11) 3_445 . ?
O45 Sn2 O13 80.52(10) 3_445 . ?
F1 Sn2 O13 82.75(11) . . ?
O45 Sn2 O12 74.99(10) 3_445 4_545 ?
F1 Sn2 O12 141.96(11) . 4_545 ?
O13 Sn2 O12 71.91(10) . 4_545 ?
O21 B1 O15 112.6(4) . . ?
O21 B1 O12 105.6(3) . . ?
O15 B1 O12 108.3(4) . . ?
O21 B1 O13 112.7(4) . . ?
O15 B1 O13 107.1(3) . . ?
O12 B1 O13 110.5(3) . . ?
O21 B2 O12 124.7(4) 4 . ?
O21 B2 O23 116.4(4) 4 . ?
O12 B2 O23 118.8(4) . . ?
O34 B3 O13 120.3(4) . . ?
O34 B3 O23 119.9(4) . . ?
O13 B3 O23 119.8(4) . . ?
O34 B4 O47 109.5(3) . . ?
O34 B4 O46 108.6(3) . . ?
O47 B4 O46 114.1(3) . . ?
O34 B4 O45 111.4(3) . . ?
O47 B4 O45 104.4(3) . . ?
O46 B4 O45 108.8(3) . . ?
O15 B5 O45 123.4(4) 3 . ?
O15 B5 O56 117.3(4) 3 . ?
O45 B5 O56 119.3(4) . . ?
O56 B6 O67 120.8(4) . . ?
O56 B6 O46 120.5(4) . . ?
O67 B6 O46 118.7(4) . . ?
O47 B7 O7 123.6(4) . . ?
O47 B7 O67 122.8(4) . 3_545 ?
O7 B7 O67 113.6(4) . 3_545 ?
B2 O12 B1 120.4(3) . . ?
B2 O12 Sn2 125.9(3) . 4 ?
B1 O12 Sn2 112.0(2) . 4 ?
B3 O13 B1 117.7(3) . . ?
B3 O13 Sn2 111.3(3) . . ?
B1 O13 Sn2 121.2(2) . . ?
B5 O15 B1 127.6(4) 3_445 . ?
B2 O21 B1 130.8(4) 4_545 . ?
B3 O23 B2 121.6(4) . . ?
B3 O34 B4 119.6(3) . . ?
B5 O45 B4 123.3(3) . . ?
B5 O45 Sn2 126.0(3) . 3 ?
B4 O45 Sn2 107.7(2) . 3 ?
B6 O46 B4 121.1(3) . . ?
B6 O46 Sn1 121.0(3) . . ?
B4 O46 Sn1 115.4(2) . . ?
B7 O47 B4 126.5(3) . . ?
B6 O56 B5 119.9(4) . . ?
B6 O67 B7 135.7(4) . 3_455 ?
B7 O7 Sn1 137.5(3) . . ?
B7 O7 Sn1 115.5(3) . 5_665 ?
Sn1 O7 Sn1 106.82(13) . 5_665 ?
Sn1 F1 Sn2 157.05(17) . . ?
 
_refine_diff_density_max    1.877
_refine_diff_density_min   -1.403
_refine_diff_density_rms    0.182

_shelxl_version_number 2013-4



loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
'{d5944d16-fa9d-4f77-9d91-cf06101c000a}' y y y

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
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_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
"{d5944d16-fa9d-4f77-9d91-cf06101c000a}" "_publcif_info_datablock.publ_exptl"
loop_
_publcif_info_cif.paper_type
 EX



_publcif_funding_html
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