#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220671.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_7220671
loop_
_publ_author_name
'Panda, Tarun Kanti Kanti'
'Naktode, Kishor'
'Mallik, Bhabani S.'
'Nayek, Hari Pada'
'Reddy, Th Dhileep'
_publ_section_title
;
 Heavier Group 2 Metal Complexes with Flexible Scorpionate Ligand based on
 2-Mercaptopyridine
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04696C
_journal_year                    2015
_chemical_formula_moiety         'C28 H36 B2 N4 O2 S4 Sr'
_chemical_formula_sum            'C28 H36 B2 N4 O2 S4 Sr'
_chemical_formula_weight         698.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-13 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.400(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0091(12)
_cell_length_b                   11.7200(9)
_cell_length_c                   14.443(4)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9391
_cell_measurement_theta_min      3.2337
_cell_volume                     1623.5(6)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.861
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7191
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0374
_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)+(0.0280P)²+1.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3125
_reflns_number_total             3703
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ra04696c2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1623.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7220671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Sr1 Sr 0.5000 0.0000 0.0000 0.01984(9) Uani 1 2 d S
S1 S 0.21217(7) -0.10118(6) -0.08868(6) 0.02908(16) Uani 1 1 d .
S2 S 0.48996(7) 0.07570(6) -0.20140(5) 0.02791(16) Uani 1 1 d .
O1 O 0.54998(18) -0.19865(16) -0.04555(15) 0.0301(4) Uani 1 1 d .
N1 N 0.0627(2) 0.07310(18) -0.21726(16) 0.0211(4) Uani 1 1 d .
N2 N 0.2195(2) 0.00795(17) -0.29398(15) 0.0205(4) Uani 1 1 d .
B1 B 0.1912(3) 0.1063(2) -0.2315(2) 0.0217(6) Uani 1 1 d .
H1A H 0.2730 0.1171 -0.1624 0.026 Uiso 1 1 calc R
H1B H 0.1722 0.1773 -0.2706 0.026 Uiso 1 1 calc R
C1 C 0.0689(2) -0.0144(2) -0.15203(19) 0.0228(5) Uani 1 1 d .
C2 C -0.0486(3) -0.0331(3) -0.1386(2) 0.0357(7) Uani 1 1 d .
H2 H -0.0476 -0.0933 -0.0964 0.043 Uiso 1 1 calc R
C3 C -0.1634(3) 0.0358(3) -0.1865(3) 0.0447(8) Uani 1 1 d .
H3 H -0.2392 0.0232 -0.1761 0.054 Uiso 1 1 calc R
C4 C -0.1657(3) 0.1246(3) -0.2509(3) 0.0403(8) Uani 1 1 d .
H4 H -0.2428 0.1725 -0.2838 0.048 Uiso 1 1 calc R
C5 C -0.0538(3) 0.1405(2) -0.2651(2) 0.0304(6) Uani 1 1 d .
H5 H -0.0563 0.1995 -0.3091 0.037 Uiso 1 1 calc R
C6 C 0.1110(3) -0.0572(2) -0.3641(2) 0.0275(6) Uani 1 1 d .
H6 H 0.0223 -0.0408 -0.3749 0.033 Uiso 1 1 calc R
C7 C 0.1260(3) -0.1452(3) -0.4191(2) 0.0352(7) Uani 1 1 d .
H7 H 0.0490 -0.1867 -0.4678 0.042 Uiso 1 1 calc R
C8 C 0.2591(3) -0.1715(3) -0.4006(2) 0.0372(7) Uani 1 1 d .
H8 H 0.2732 -0.2334 -0.4345 0.045 Uiso 1 1 calc R
C9 C 0.3686(3) -0.1057(3) -0.3323(2) 0.0333(6) Uani 1 1 d .
H9 H 0.4576 -0.1232 -0.3203 0.040 Uiso 1 1 calc R
C10 C 0.3505(3) -0.0113(2) -0.27922(19) 0.0225(5) Uani 1 1 d .
C11 C 0.5286(4) -0.3010(3) 0.0002(4) 0.0641(12) Uani 1 1 d .
H11A H 0.5337 -0.2830 0.0676 0.077 Uiso 1 1 calc R
H11B H 0.4368 -0.3318 -0.0469 0.077 Uiso 1 1 calc R
C12 C 0.6300(5) -0.3818(4) 0.0160(4) 0.0791(15) Uani 1 1 d .
H12A H 0.5907 -0.4410 -0.0377 0.095 Uiso 1 1 calc R
H12B H 0.6664 -0.4169 0.0854 0.095 Uiso 1 1 calc R
C13 C 0.7444(3) -0.3196(3) 0.0080(3) 0.0496(9) Uani 1 1 d .
H13A H 0.7838 -0.3666 -0.0259 0.060 Uiso 1 1 calc R
H13B H 0.8181 -0.2964 0.0776 0.060 Uiso 1 1 calc R
C14 C 0.6690(3) -0.2171(3) -0.0599(3) 0.0406(7) Uani 1 1 d .
H14A H 0.7293 -0.1506 -0.0372 0.049 Uiso 1 1 calc R
H14B H 0.6395 -0.2320 -0.1340 0.049 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -1.5307 3.2498 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
O1 Sr1 O1 180.00(9) 3_655 .
O1 Sr1 S2 94.04(5) 3_655 .
O1 Sr1 S2 85.96(5) . .
O1 Sr1 S2 85.96(5) 3_655 3_655
O1 Sr1 S2 94.04(5) . 3_655
S2 Sr1 S2 180.0 . 3_655
O1 Sr1 S1 81.16(4) 3_655 3_655
O1 Sr1 S1 98.84(4) . 3_655
S2 Sr1 S1 79.98(3) . 3_655
S2 Sr1 S1 100.02(3) 3_655 3_655
O1 Sr1 S1 98.84(4) 3_655 .
O1 Sr1 S1 81.16(4) . .
S2 Sr1 S1 100.02(3) . .
S2 Sr1 S1 79.98(3) 3_655 .
S1 Sr1 S1 180.00(2) 3_655 .
C1 S1 Sr1 119.50(9) . .
C10 S2 Sr1 93.13(8) . .
C14 O1 C11 107.8(2) . .
C14 O1 Sr1 120.04(17) . .
C11 O1 Sr1 122.4(2) . .
C5 N1 C1 119.8(2) . .
C5 N1 B1 118.0(2) . .
C1 N1 B1 122.0(2) . .
C6 N2 C10 119.8(2) . .
C6 N2 B1 119.0(2) . .
C10 N2 B1 121.2(2) . .
N1 B1 N2 109.6(2) . .
N1 B1 H1A 109.8 . .
N2 B1 H1A 109.8 . .
N1 B1 H1B 109.8 . .
N2 B1 H1B 109.8 . .
H1A B1 H1B 108.2 . .
N1 C1 C2 118.0(2) . .
N1 C1 S1 122.17(18) . .
C2 C1 S1 119.9(2) . .
C3 C2 C1 121.3(3) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 119.4(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.0(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 N1 122.6(3) . .
C4 C5 H5 118.7 . .
N1 C5 H5 118.7 . .
N2 C6 C7 123.1(2) . .
N2 C6 H6 118.4 . .
C7 C6 H6 118.4 . .
C6 C7 C8 118.3(3) . .
C6 C7 H7 120.8 . .
C8 C7 H7 120.8 . .
C9 C8 C7 119.3(3) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 121.7(3) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
N2 C10 C9 117.5(2) . .
N2 C10 S2 122.54(19) . .
C9 C10 S2 119.91(19) . .
C12 C11 O1 109.9(3) . .
C12 C11 H11A 109.7 . .
O1 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
O1 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C11 C12 C13 106.9(3) . .
C11 C12 H12A 110.3 . .
C13 C12 H12A 110.3 . .
C11 C12 H12B 110.3 . .
C13 C12 H12B 110.3 . .
H12A C12 H12B 108.6 . .
C12 C13 C14 102.7(3) . .
C12 C13 H13A 111.2 . .
C14 C13 H13A 111.2 . .
C12 C13 H13B 111.2 . .
C14 C13 H13B 111.2 . .
H13A C13 H13B 109.1 . .
O1 C14 C13 105.9(2) . .
O1 C14 H14A 110.6 . .
C13 C14 H14A 110.6 . .
O1 C14 H14B 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 O1 2.5517(18) 3_655
Sr1 O1 2.5517(18) .
Sr1 S2 2.9909(10) .
Sr1 S2 2.9909(10) 3_655
Sr1 S1 3.0171(8) 3_655
Sr1 S1 3.0171(8) .
S1 C1 1.716(3) .
S2 C10 1.722(3) .
O1 C14 1.440(3) .
O1 C11 1.443(4) .
N1 C5 1.370(3) .
N1 C1 1.371(3) .
N1 B1 1.575(3) .
N2 C6 1.359(3) .
N2 C10 1.369(3) .
N2 B1 1.586(3) .
B1 H1A 0.9700 .
B1 H1B 0.9700 .
C1 C2 1.416(4) .
C2 C3 1.367(4) .
C2 H2 0.9300 .
C3 C4 1.388(5) .
C3 H3 0.9300 .
C4 C5 1.358(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.360(4) .
C6 H6 0.9300 .
C7 C8 1.389(4) .
C7 H7 0.9300 .
C8 C9 1.362(4) .
C8 H8 0.9300 .
C9 C10 1.415(4) .
C9 H9 0.9300 .
C11 C12 1.395(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.507(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.515(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1 Sr1 S1 C1 30.98(11) 3_655
O1 Sr1 S1 C1 -149.02(11) .
S2 Sr1 S1 C1 -64.75(10) .
S2 Sr1 S1 C1 115.25(10) 3_655
S1 Sr1 S1 C1 108(100) 3_655
O1 Sr1 S2 C10 -118.05(10) 3_655
O1 Sr1 S2 C10 61.95(10) .
S2 Sr1 S2 C10 -6(100) 3_655
S1 Sr1 S2 C10 161.67(9) 3_655
S1 Sr1 S2 C10 -18.33(9) .
O1 Sr1 O1 C14 -159(100) 3_655
S2 Sr1 O1 C14 57.92(19) .
S2 Sr1 O1 C14 -122.08(19) 3_655
S1 Sr1 O1 C14 -21.27(19) 3_655
S1 Sr1 O1 C14 158.73(19) .
O1 Sr1 O1 C11 -17(100) 3_655
S2 Sr1 O1 C11 -160.3(2) .
S2 Sr1 O1 C11 19.7(2) 3_655
S1 Sr1 O1 C11 120.5(2) 3_655
S1 Sr1 O1 C11 -59.5(2) .
C5 N1 B1 N2 -116.5(2) .
C1 N1 B1 N2 69.0(3) .
C6 N2 B1 N1 28.8(3) .
C10 N2 B1 N1 -151.8(2) .
C5 N1 C1 C2 1.4(3) .
B1 N1 C1 C2 175.8(2) .
C5 N1 C1 S1 -179.41(19) .
B1 N1 C1 S1 -5.0(3) .
Sr1 S1 C1 N1 38.5(2) .
Sr1 S1 C1 C2 -142.30(19) .
N1 C1 C2 C3 -1.9(4) .
S1 C1 C2 C3 178.9(2) .
C1 C2 C3 C4 1.0(5) .
C2 C3 C4 C5 0.4(5) .
C3 C4 C5 N1 -0.9(4) .
C1 N1 C5 C4 0.0(4) .
B1 N1 C5 C4 -174.7(3) .
C10 N2 C6 C7 2.5(4) .
B1 N2 C6 C7 -178.2(3) .
N2 C6 C7 C8 1.7(4) .
C6 C7 C8 C9 -3.0(4) .
C7 C8 C9 C10 0.2(5) .
C6 N2 C10 C9 -5.0(3) .
B1 N2 C10 C9 175.6(2) .
C6 N2 C10 S2 173.85(19) .
B1 N2 C10 S2 -5.5(3) .
C8 C9 C10 N2 3.8(4) .
C8 C9 C10 S2 -175.1(2) .
Sr1 S2 C10 N2 69.4(2) .
Sr1 S2 C10 C9 -111.7(2) .
C14 O1 C11 C12 0.6(5) .
Sr1 O1 C11 C12 -145.1(3) .
O1 C11 C12 C13 15.6(5) .
C11 C12 C13 C14 -24.6(5) .
C11 O1 C14 C13 -16.4(3) .
Sr1 O1 C14 C13 130.3(2) .
C12 C13 C14 O1 24.8(4) .
