
data_mo_PN43neu_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 Nd2 O24 S6'
_chemical_formula_weight         886.46

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'
Nd Nd -0.1943 3.0179 '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                   13.6775(4)
_cell_length_b                   11.5134(4)
_cell_length_c                   11.2046(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5909(8)
_cell_angle_gamma                90
_cell_volume                     1760.97(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    6470
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      45.670

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.344
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   0.6359
_exptl_transmission_factor_max   0.7490
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    6.675
_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      299(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            50621
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         45.670
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7512
_reflns_number_gt                6470
_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)+(0.0155P)²+3.5277P] 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       0.00529(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7512
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0455
_refine_ls_wR_factor_gt          0.0435
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Nd1 Nd 0.31250(2) 0.04807(2) 0.34340(2) 0.00557(2) Uani 1 1 d . . . . .
S1 S 0.07784(2) 0.34832(3) -0.07975(3) 0.00658(4) Uani 1 1 d . . . . .
O11 O 0.07515(8) 0.22130(9) -0.03927(10) 0.01254(17) Uani 1 1 d . . . . .
O12 O 0.11356(11) 0.41521(12) 0.02223(12) 0.0224(3) Uani 1 1 d . . . . .
O13 O 0.35273(8) 0.15296(11) 0.17219(10) 0.01463(19) Uani 1 1 d . . . . .
O14 O -0.01960(8) 0.38207(12) -0.12263(11) 0.0180(2) Uani 1 1 d . . . . .
S2 S 0.12724(2) -0.01303(3) 0.07607(3) 0.00631(4) Uani 1 1 d . . . . .
O21 O 0.04200(7) 0.06819(8) 0.09554(9) 0.00834(14) Uani 1 1 d . . . . .
O22 O 0.08066(8) -0.13194(8) 0.05909(10) 0.01105(16) Uani 1 1 d . . . . .
O23 O 0.18576(8) -0.01957(10) 0.18626(10) 0.01299(17) Uani 1 1 d . . . . .
O24 O 0.17593(8) -0.01895(10) 0.47093(10) 0.01404(18) Uani 1 1 d . . . . .
S3 S 0.36357(2) -0.20226(3) 0.13798(3) 0.00549(4) Uani 1 1 d . . . . .
O31 O 0.46628(7) -0.25037(9) 0.11688(9) 0.00959(15) Uani 1 1 d . . . . .
O32 O 0.38106(8) -0.11102(9) 0.22564(10) 0.01281(17) Uani 1 1 d . . . . .
O33 O 0.32143(8) 0.15880(9) 0.52461(9) 0.01083(16) Uani 1 1 d . . . . .
O34 O 0.19331(8) 0.20259(10) 0.31714(10) 0.01387(18) Uani 1 1 d . . . . .
B1 B -0.00019(10) 0.16959(12) 0.02834(12) 0.00679(19) 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
Nd1 O12 2.3321(12) 4_545 ?
Nd1 O13 2.3608(10) . ?
Nd1 O33 2.3941(10) . ?
Nd1 O34 2.4185(11) . ?
Nd1 O14 2.4404(11) 8_556 ?
Nd1 O32 2.4760(10) . ?
Nd1 O23 2.5158(10) . ?
Nd1 O24 2.5418(10) . ?
S1 O12 1.4379(12) . ?
S1 O14 1.4415(12) . ?
S1 O13 1.4485(11) 7 ?
S1 O11 1.5323(10) . ?
O11 B1 1.4450(17) . ?
O12 Nd1 2.3320(12) 4 ?
O13 S1 1.4484(11) 7 ?
O14 Nd1 2.4405(11) 8_455 ?
S2 O23 1.4307(11) . ?
S2 O24 1.4370(11) 6 ?
S2 O22 1.5170(10) . ?
S2 O21 1.5210(10) . ?
O21 B1 1.4861(16) . ?
O22 B1 1.4913(17) 5 ?
O24 S2 1.4370(11) 6_556 ?
S3 O32 1.4478(10) . ?
S3 O33 1.4506(10) 6 ?
S3 O34 1.4516(11) 4_545 ?
S3 O31 1.5420(10) . ?
O31 B1 1.4494(16) 3_545 ?
O33 S3 1.4506(10) 6_556 ?
O34 S3 1.4517(11) 4 ?
B1 O31 1.4495(16) 3_455 ?
B1 O22 1.4913(17) 5 ?

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
O12 Nd1 O13 138.28(5) 4_545 . ?
O12 Nd1 O33 78.74(4) 4_545 . ?
O13 Nd1 O33 114.49(4) . . ?
O12 Nd1 O34 145.36(4) 4_545 . ?
O13 Nd1 O34 73.41(4) . . ?
O33 Nd1 O34 73.12(4) . . ?
O12 Nd1 O14 75.51(5) 4_545 8_556 ?
O13 Nd1 O14 72.13(4) . 8_556 ?
O33 Nd1 O14 72.22(4) . 8_556 ?
O34 Nd1 O14 113.39(4) . 8_556 ?
O12 Nd1 O32 72.27(4) 4_545 . ?
O13 Nd1 O32 80.21(4) . . ?
O33 Nd1 O32 147.67(4) . . ?
O34 Nd1 O32 138.96(4) . . ?
O14 Nd1 O32 86.72(4) 8_556 . ?
O12 Nd1 O23 120.05(5) 4_545 . ?
O13 Nd1 O23 77.00(4) . . ?
O33 Nd1 O23 139.00(4) . . ?
O34 Nd1 O23 73.32(4) . . ?
O14 Nd1 O23 144.25(4) 8_556 . ?
O32 Nd1 O23 70.45(4) . . ?
O12 Nd1 O24 75.06(5) 4_545 . ?
O13 Nd1 O24 146.00(4) . . ?
O33 Nd1 O24 71.65(4) . . ?
O34 Nd1 O24 77.19(4) . . ?
O14 Nd1 O24 136.87(4) 8_556 . ?
O32 Nd1 O24 113.03(4) . . ?
O23 Nd1 O24 78.53(4) . . ?
O12 S1 O14 112.43(9) . . ?
O12 S1 O13 111.62(8) . 7 ?
O14 S1 O13 113.47(7) . 7 ?
O12 S1 O11 106.81(8) . . ?
O14 S1 O11 108.49(7) . . ?
O13 S1 O11 103.35(6) 7 . ?
B1 O11 S1 125.42(9) . . ?
S1 O12 Nd1 167.52(9) . 4 ?
S1 O13 Nd1 140.58(7) 7 . ?
S1 O14 Nd1 169.16(8) . 8_455 ?
O23 S2 O24 117.26(7) . 6 ?
O23 S2 O22 105.58(6) . . ?
O24 S2 O22 109.94(7) 6 . ?
O23 S2 O21 107.51(6) . . ?
O24 S2 O21 111.03(6) 6 . ?
O22 S2 O21 104.67(6) . . ?
B1 O21 S2 133.40(9) . . ?
B1 O22 S2 129.17(9) 5 . ?
S2 O23 Nd1 155.70(8) . . ?
S2 O24 Nd1 141.05(7) 6_556 . ?
O32 S3 O33 112.55(7) . 6 ?
O32 S3 O34 112.46(7) . 4_545 ?
O33 S3 O34 111.81(6) 6 4_545 ?
O32 S3 O31 104.55(6) . . ?
O33 S3 O31 107.79(6) 6 . ?
O34 S3 O31 107.17(6) 4_545 . ?
B1 O31 S3 131.58(9) 3_545 . ?
S3 O32 Nd1 147.81(7) . . ?
S3 O33 Nd1 157.32(7) 6_556 . ?
S3 O34 Nd1 152.23(7) 4 . ?
O11 B1 O31 111.31(11) . 3_455 ?
O11 B1 O21 108.80(10) . . ?
O31 B1 O21 106.39(10) 3_455 . ?
O11 B1 O22 107.26(11) . 5 ?
O31 B1 O22 112.47(10) 3_455 5 ?
O21 B1 O22 110.59(10) . 5 ?

_refine_diff_density_max         1.594
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.211



