
data_mo_PN92_RT_0m

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'B2 O24 S6 Y2'
_chemical_formula_weight         775.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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                   13.5172(5)
_cell_length_b                   11.3941(4)
_cell_length_c                   10.8994(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.4470(10)
_cell_angle_gamma                90
_cell_volume                     1675.65(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    287(2)
_cell_measurement_reflns_used    3942
_cell_measurement_theta_min      2.340
_cell_measurement_theta_max      37.500

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.075
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   0.6247
_exptl_transmission_factor_max   0.7489
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    7.779
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of Göttingen, Germany.)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      287(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30731
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.340
_diffrn_reflns_theta_max         37.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4423
_reflns_number_gt                3942
_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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+2.2944P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00154(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4423
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.002
_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
Y001 Y 0.31180(2) 0.95161(2) 0.84568(2) 0.00583(3) Uani 1 1 d . . . . .
S002 S 0.37136(2) 0.48795(3) 0.42255(3) 0.00619(5) Uani 1 1 d . . . . .
S003 S 0.63952(2) 0.79893(3) 0.36038(3) 0.00533(5) Uani 1 1 d . . . . .
S004 S 0.42178(2) 0.85276(3) 0.58135(3) 0.00615(5) Uani 1 1 d . . . . .
O005 O 0.62321(8) 0.89066(9) 0.26987(10) 0.01220(18) Uani 1 1 d . . . . .
O006 O 0.45780(7) 0.56959(8) 0.40288(9) 0.00825(15) Uani 1 1 d . . . . .
O007 O 0.53518(7) 0.75197(9) 0.38151(9) 0.00894(16) Uani 1 1 d . . . . .
O008 O 0.35453(8) 0.85107(10) 0.67968(10) 0.01372(19) Uani 1 1 d . . . . .
O009 O 0.68129(7) 0.84337(9) 0.47697(9) 0.00979(16) Uani 1 1 d . . . . .
O00A O 0.32316(8) 0.51927(9) 0.53174(10) 0.01312(18) Uani 1 1 d . . . . .
O00B O 0.42505(8) 0.72378(8) 0.54233(10) 0.01236(18) Uani 1 1 d . . . . .
O00C O 0.69659(8) 0.70156(9) 0.31617(9) 0.01241(18) Uani 1 1 d . . . . .
O00D O 0.58199(8) 0.63250(8) 0.56225(9) 0.01055(17) Uani 1 1 d . . . . .
O00E O 0.31187(8) 0.48310(9) 0.30960(10) 0.01189(17) Uani 1 1 d . . . . .
O00F O 0.38030(10) 0.91689(11) 0.47724(11) 0.0209(2) Uani 1 1 d . . . . .
O00G O 0.52055(8) 0.89018(11) 0.61907(11) 0.0177(2) Uani 1 1 d . . . . .
B00H B 0.50074(10) 0.67109(11) 0.47248(13) 0.0064(2) 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
Y001 O00F 2.2358(11) 6_576 ?
Y001 O008 2.2462(10) . ?
Y001 O009 2.2901(10) 2_656 ?
Y001 O00C 2.3483(10) 8_466 ?
Y001 O00G 2.3808(11) 2_656 ?
Y001 O005 2.3918(10) 5_676 ?
Y001 O00E 2.4232(10) 7_566 ?
Y001 O00A 2.4496(10) 4_556 ?
S002 O00E 1.4305(10) . ?
S002 O00A 1.4357(11) . ?
S002 O00D 1.5152(10) 5_666 ?
S002 O006 1.5186(10) . ?
S003 O005 1.4450(10) . ?
S003 O00C 1.4501(10) . ?
S003 O009 1.4505(10) . ?
S003 O007 1.5387(10) . ?
S004 O00F 1.4350(11) . ?
S004 O00G 1.4378(11) . ?
S004 O008 1.4465(10) . ?
S004 O00B 1.5313(10) . ?
O005 Y001 2.3918(10) 5_676 ?
O006 B00H 1.4822(16) . ?
O007 B00H 1.4507(16) . ?
O009 Y001 2.2901(9) 2_656 ?
O00A Y001 2.4496(10) 4_546 ?
O00B B00H 1.4424(17) . ?
O00C Y001 2.3483(10) 8_565 ?
O00D B00H 1.4926(17) . ?
O00D S002 1.5153(10) 5_666 ?
O00E Y001 2.4232(10) 7_566 ?
O00F Y001 2.2358(11) 6_575 ?
O00G Y001 2.3808(10) 2_656 ?

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
O00F Y001 O008 137.89(4) 6_576 . ?
O00F Y001 O009 79.94(4) 6_576 2_656 ?
O008 Y001 O009 113.94(4) . 2_656 ?
O00F Y001 O00C 146.26(4) 6_576 8_466 ?
O008 Y001 O00C 73.21(4) . 8_466 ?
O009 Y001 O00C 73.04(4) 2_656 8_466 ?
O00F Y001 O00G 74.94(5) 6_576 2_656 ?
O008 Y001 O00G 72.04(4) . 2_656 ?
O009 Y001 O00G 73.46(4) 2_656 2_656 ?
O00C Y001 O00G 114.87(4) 8_466 2_656 ?
O00F Y001 O005 71.53(4) 6_576 5_676 ?
O008 Y001 O005 80.72(4) . 5_676 ?
O009 Y001 O005 148.38(4) 2_656 5_676 ?
O00C Y001 O005 138.40(4) 8_466 5_676 ?
O00G Y001 O005 85.98(4) 2_656 5_676 ?
O00F Y001 O00E 118.94(4) 6_576 7_566 ?
O008 Y001 O00E 78.11(4) . 7_566 ?
O009 Y001 O00E 138.26(4) 2_656 7_566 ?
O00C Y001 O00E 73.05(4) 8_466 7_566 ?
O00G Y001 O00E 144.38(4) 2_656 7_566 ?
O005 Y001 O00E 70.20(3) 5_676 7_566 ?
O00F Y001 O00A 74.49(4) 6_576 4_556 ?
O008 Y001 O00A 146.70(4) . 4_556 ?
O009 Y001 O00A 72.72(4) 2_656 4_556 ?
O00C Y001 O00A 78.41(4) 8_466 4_556 ?
O00G Y001 O00A 137.51(4) 2_656 4_556 ?
O005 Y001 O00A 111.09(4) 5_676 4_556 ?
O00E Y001 O00A 77.24(4) 7_566 4_556 ?
O00E S002 O00A 117.60(7) . . ?
O00E S002 O00D 105.53(6) . 5_666 ?
O00A S002 O00D 109.94(6) . 5_666 ?
O00E S002 O006 107.44(6) . . ?
O00A S002 O006 110.86(6) . . ?
O00D S002 O006 104.58(6) 5_666 . ?
O005 S003 O00C 112.89(6) . . ?
O005 S003 O009 112.39(6) . . ?
O00C S003 O009 111.80(6) . . ?
O005 S003 O007 104.49(6) . . ?
O00C S003 O007 107.12(6) . . ?
O009 S003 O007 107.60(6) . . ?
O00F S004 O00G 112.77(8) . . ?
O00F S004 O008 111.08(7) . . ?
O00G S004 O008 113.97(7) . . ?
O00F S004 O00B 106.59(7) . . ?
O00G S004 O00B 108.80(7) . . ?
O008 S004 O00B 102.88(6) . . ?
S003 O005 Y001 149.00(6) . 5_676 ?
B00H O006 S002 133.36(9) . . ?
B00H O007 S003 131.14(9) . . ?
S004 O008 Y001 142.51(7) . . ?
S003 O009 Y001 157.14(6) . 2_656 ?
S002 O00A Y001 139.80(6) . 4_546 ?
B00H O00B S004 125.40(9) . . ?
S003 O00C Y001 152.22(7) . 8_565 ?
B00H O00D S002 128.57(8) . 5_666 ?
S002 O00E Y001 156.60(7) . 7_566 ?
S004 O00F Y001 167.27(8) . 6_575 ?
S004 O00G Y001 172.66(7) . 2_656 ?
O00B B00H O007 111.30(10) . . ?
O00B B00H O006 109.06(10) . . ?
O007 B00H O006 106.12(10) . . ?
O00B B00H O00D 107.10(11) . . ?
O007 B00H O00D 112.43(10) . . ?
O006 B00H O00D 110.84(10) . . ?

_refine_diff_density_max         0.682
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.120



