#------------------------------------------------------------------------------
#$Date: 2015-05-13 22:36:23 +0300 (Wed, 13 May 2015) $
#$Revision: 136358 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/99/2019934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2019934
loop_
_publ_author_name
'Wang, Yin-Lin'
'Long, Ling-Liang'
'Zhang, Jin-Fang'
_publ_section_title
;
 The crystal structure, luminescence and nitrobenzene-sensing properties
 of a two-dimensional MnII coordination polymer based on
 2,6-bis(imidazol-1-yl)pyridine
;
_journal_coeditor_code           FP3010
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615008529
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mn (N C S)2 (C11 H9 N5)2]'
_chemical_formula_moiety         'C24 H18 Mn N12 S2'
_chemical_formula_sum            'C24 H18 Mn N12 S2'
_chemical_formula_weight         593.56
_chemical_name_systematic
Poly[bis[μ₂-2,6-bis(imidazol-1-yl)pyridine-κ²N³:N^3'^]bis(thiocyanato-κN)manganese]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 127.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.162(2)
_cell_length_b                   9.1537(18)
_cell_length_c                   16.348(5)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7986
_cell_measurement_theta_min      2.8827
_cell_volume                     1322.7(6)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'dtprofit.ref [Scan method?]'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_min         3.204
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0405P)²+0.3427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2169
_reflns_number_total             2510
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fp3010sup1.cf
_cod_data_source_block           I
_cod_database_code               2019934
_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.
;
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mn Mn1 0.5000 0.5000 0.5000 0.02128(13) Uani d 1
S S1 0.81608(7) 0.46962(7) 0.87351(4) 0.04584(19) Uani d 1
N N1 0.65366(18) 0.54780(19) 0.66632(12) 0.0318(4) Uani d 1
N N2 0.57121(17) 0.26101(17) 0.53144(11) 0.0247(4) Uani d 1
N N3 0.70992(16) 0.07056(16) 0.62555(11) 0.0213(3) Uani d 1
N N4 0.76649(16) 0.52693(16) 0.27661(12) 0.0226(3) Uani d 1
N N5 0.81056(16) 0.60929(16) 0.42664(11) 0.0221(3) Uani d 1
N N6 0.67951(17) 0.55953(17) 0.48336(12) 0.0248(4) Uani d 1
C C1 0.7205(2) 0.51519(19) 0.75239(15) 0.0233(4) Uani d 1
C C2 0.63745(19) 0.1935(2) 0.62052(14) 0.0226(4) Uani d 1
H H2 0.6349 0.2266 0.6745 0.027 Uiso calc 1
C C3 0.6862(2) 0.0586(2) 0.53229(14) 0.0266(4) Uani d 1
H H3 0.7227 -0.0159 0.5123 0.032 Uiso calc 1
C C4 0.6003(2) 0.1747(2) 0.47562(14) 0.0271(4) Uani d 1
H H4 0.5648 0.1945 0.4071 0.032 Uiso calc 1
C C10 0.6894(2) 0.5380(2) 0.40831(14) 0.0244(4) Uani d 1
H H5 0.6209 0.4801 0.3489 0.029 Uiso calc 1
C C12 0.7993(2) 0.6490(2) 0.55326(15) 0.0271(4) Uani d 1
H H6 0.8212 0.6832 0.6160 0.033 Uiso calc 1
C C11 0.8813(2) 0.6813(2) 0.51993(14) 0.0271(4) Uani d 1
H H7 0.9691 0.7409 0.5536 0.033 Uiso calc 1
C C9 0.8566(2) 0.60534(19) 0.36256(14) 0.0223(4) Uani d 1
C C8 0.9847(2) 0.6783(2) 0.38965(15) 0.0270(4) Uani d 1
H H9 1.0430 0.7366 0.4502 0.032 Uiso calc 1
C C7 1.0241(2) 0.6626(2) 0.32485(15) 0.0288(4) Uani d 1
H H10 1.1126 0.7092 0.3414 0.035 Uiso calc 1
C C6 0.9357(2) 0.5796(2) 0.23609(15) 0.0260(4) Uani d 1
H H11 0.9620 0.5663 0.1912 0.031 Uiso calc 1
C C5 0.8071(2) -0.01664(19) 0.71537(14) 0.0213(4) Uani d 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Mn1 N1 . 3_666 180.0 ?
N1 Mn1 N6 . . 91.24(6) y
N1 Mn1 N6 3_666 . 88.76(6) ?
N1 Mn1 N6 . 3_666 88.76(6) y
N1 Mn1 N6 3_666 3_666 91.24(6) ?
N6 Mn1 N6 . 3_666 180.0 ?
N1 Mn1 N2 . 3_666 89.38(6) y
N1 Mn1 N2 3_666 3_666 90.62(6) ?
N6 Mn1 N2 . 3_666 87.35(6) y
N6 Mn1 N2 3_666 3_666 92.64(6) ?
N1 Mn1 N2 . . 90.62(6) y
N1 Mn1 N2 3_666 . 89.38(6) ?
N6 Mn1 N2 . . 92.65(6) y
N6 Mn1 N2 3_666 . 87.35(6) ?
N2 Mn1 N2 3_666 . 180.00(2) ?
C1 N1 Mn1 . . 152.63(16) ?
C2 N2 C4 . . 105.15(15) ?
C2 N2 Mn1 . . 125.69(12) ?
C4 N2 Mn1 . . 126.05(12) ?
C2 N3 C3 . . 106.99(15) ?
C2 N3 C5 . . 125.29(15) ?
C3 N3 C5 . . 127.25(15) ?
C5 N4 C9 4_565 . 116.56(15) ?
C10 N5 C11 . . 107.05(15) ?
C10 N5 C9 . . 125.70(15) ?
C11 N5 C9 . . 127.23(15) ?
C10 N6 C12 . . 105.75(15) ?
C10 N6 Mn1 . . 131.85(13) ?
C12 N6 Mn1 . . 121.94(12) ?
N1 C1 S1 . . 179.37(18) ?
N2 C2 N3 . . 111.53(15) ?
N2 C2 H2 . . 124.2 ?
N3 C2 H2 . . 124.2 ?
C4 C3 N3 . . 105.82(16) ?
C4 C3 H3 . . 127.1 ?
N3 C3 H3 . . 127.1 ?
C3 C4 N2 . . 110.48(16) ?
C3 C4 H4 . . 124.8 ?
N2 C4 H4 . . 124.8 ?
N6 C10 N5 . . 111.23(16) ?
N6 C10 H5 . . 124.4 ?
N5 C10 H5 . . 124.4 ?
C11 C12 N6 . . 110.38(16) ?
C11 C12 H6 . . 124.8 ?
N6 C12 H6 . . 124.8 ?
C12 C11 N5 . . 105.60(16) ?
C12 C11 H7 . . 127.2 ?
N5 C11 H7 . . 127.2 ?
N4 C9 C8 . . 124.37(17) ?
N4 C9 N5 . . 114.30(15) ?
C8 C9 N5 . . 121.33(16) ?
C7 C8 C9 . . 117.13(18) ?
C7 C8 H9 . . 121.4 ?
C9 C8 H9 . . 121.4 ?
C8 C7 C6 . . 120.32(17) ?
C8 C7 H10 . . 119.8 ?
C6 C7 H10 . . 119.8 ?
C7 C6 C5 . 4_565 117.10(17) ?
C7 C6 H11 . . 121.4 ?
C5 C6 H11 4_565 . 121.4 ?
N4 C5 C6 4_566 4_566 124.44(17) ?
N4 C5 N3 4_566 . 114.86(15) ?
C6 C5 N3 4_566 . 120.66(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 . 2.1977(18) y
Mn1 N1 3_666 2.1978(18) ?
Mn1 N6 . 2.2476(15) y
Mn1 N6 3_666 2.2476(15) ?
Mn1 N2 3_666 2.2765(16) ?
Mn1 N2 . 2.2765(16) y
S1 C1 . 1.629(2) ?
N1 C1 . 1.159(2) ?
N2 C2 . 1.317(2) ?
N2 C4 . 1.388(2) ?
N3 C2 . 1.359(2) ?
N3 C3 . 1.383(2) ?
N3 C5 . 1.423(2) ?
N4 C5 4_565 1.331(2) ?
N4 C9 . 1.332(2) ?
N5 C10 . 1.360(2) ?
N5 C11 . 1.383(2) ?
N5 C9 . 1.421(2) ?
N6 C10 . 1.313(2) ?
N6 C12 . 1.378(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.349(3) ?
C3 H3 . 0.9500 ?
C4 H4 . 0.9500 ?
C10 H5 . 0.9500 ?
C12 C11 . 1.353(3) ?
C12 H6 . 0.9500 ?
C11 H7 . 0.9500 ?
C9 C8 . 1.383(3) ?
C8 C7 . 1.381(3) ?
C8 H9 . 0.9500 ?
C7 C6 . 1.381(3) ?
C7 H10 . 0.9500 ?
C6 C5 4_565 1.383(3) ?
C6 H11 . 0.9500 ?
C5 N4 4_566 1.331(2) ?
C5 C6 4_566 1.383(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C4 N2 C2 N3 . . 1.28(19)
Mn1 N2 C2 N3 . . -159.64(11)
C3 N3 C2 N2 . . -0.75(19)
C5 N3 C2 N2 . . 171.91(15)
C2 N3 C3 C4 . . -0.13(19)
C5 N3 C3 C4 . . -172.61(16)
N3 C3 C4 N2 . . 0.9(2)
C2 N2 C4 C3 . . -1.4(2)
Mn1 N2 C4 C3 . . 159.46(13)
C12 N6 C10 N5 . . 0.1(2)
Mn1 N6 C10 N5 . . 172.29(12)
C11 N5 C10 N6 . . -0.3(2)
C9 N5 C10 N6 . . 177.95(16)
C10 N6 C12 C11 . . 0.0(2)
Mn1 N6 C12 C11 . . -173.08(13)
N6 C12 C11 N5 . . -0.2(2)
C10 N5 C11 C12 . . 0.3(2)
C9 N5 C11 C12 . . -177.90(17)
C5 N4 C9 C8 4_565 . 1.8(3)
C5 N4 C9 N5 4_565 . -178.24(15)
C10 N5 C9 N4 . . 2.1(3)
C11 N5 C9 N4 . . 179.97(16)
C10 N5 C9 C8 . . -177.93(18)
C11 N5 C9 C8 . . -0.1(3)
N4 C9 C8 C7 . . -2.9(3)
N5 C9 C8 C7 . . 177.13(16)
C9 C8 C7 C6 . . 1.3(3)
C8 C7 C6 C5 . 4_565 1.0(3)
C2 N3 C5 N4 . 4_566 35.6(2)
C3 N3 C5 N4 . 4_566 -153.27(17)
C2 N3 C5 C6 . 4_566 -142.32(18)
C3 N3 C5 C6 . 4_566 28.9(3)

_cod_database_fobs_code 2019934
