#------------------------------------------------------------------------------
#$Date: 2021-04-22 10:54:22 +0200 (jue 22 de abr de 2021) $
#$Revision: 264400 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/19/1561998.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_1561998
loop_
_publ_author_name
'Ye, Gan'
'Zou, Kang-Yu'
'Yang, Ying'
'Wang, Jun-Jie'
'Gou, Xiao-Feng'
'Li, Zuo-Xi'
_publ_section_title
;
 Anion effect on the topological frameworks of a series of manganese
 coordination polymers based on 1,4-bis(imidazol-1-yl)-benzene: Syntheses,
 crystal structures and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              31
_journal_page_last               40
_journal_paper_doi               10.1016/j.jssc.2014.11.015
_journal_volume                  225
_journal_year                    2015
_chemical_formula_sum            'C30 H28 Cl8 F6 Mn N8 O6 S2'
_chemical_formula_weight         1113.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.938(5)
_cell_angle_beta                 104.409(5)
_cell_angle_gamma                93.332(5)
_cell_formula_units_Z            1
_cell_length_a                   10.045(3)
_cell_length_b                   10.241(3)
_cell_length_c                   12.436(3)
_cell_measurement_reflns_used    2148
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.8
_cell_volume                     1158.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6629
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0632
_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)+(0.0955P)²+1.7603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3256
_reflns_number_total             4062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-31.cif
_cod_data_source_block           5
_cod_original_cell_volume        1158.4(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1561998
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 0.5000 0.5000 0.0277(2) Uani 1 2 d S . .
N1 N 0.8933(3) 0.2928(3) 0.4811(3) 0.0385(8) Uani 1 1 d . . .
N2 N 0.7390(3) 0.1268(3) 0.4738(3) 0.0387(7) Uani 1 1 d . . .
N3 N 0.8024(3) 0.5399(3) 0.3922(3) 0.0357(7) Uani 1 1 d . . .
N4 N 0.6386(3) 0.5380(4) 0.2363(3) 0.0379(7) Uani 1 1 d . . .
O1 O 1.0580(3) 0.3876(3) 0.3361(3) 0.0516(8) Uani 1 1 d . . .
O2 O 1.0248(4) 0.4163(4) 0.1480(3) 0.0759(11) Uani 1 1 d . . .
O3 O 1.2545(4) 0.4597(4) 0.2821(3) 0.0802(12) Uani 1 1 d . . .
S1 S 1.11611(10) 0.38730(11) 0.24175(8) 0.0422(3) Uani 1 1 d . . .
F1 F 1.0130(5) 0.1248(4) 0.1367(4) 0.1235(16) Uani 1 1 d . . .
F2 F 1.2150(6) 0.1647(5) 0.2584(4) 0.1288(17) Uani 1 1 d . . .
F3 F 1.1885(5) 0.1857(5) 0.0887(4) 0.1101(14) Uani 1 1 d . . .
C1 C 0.7753(4) 0.2652(4) 0.5013(4) 0.0390(9) Uani 1 1 d . . .
H1 H 0.7227 0.3325 0.5311 0.047 Uiso 1 1 calc R . .
C2 C 0.9359(4) 0.1671(5) 0.4390(5) 0.0530(11) Uani 1 1 d . . .
H2 H 1.0174 0.1544 0.4169 0.064 Uiso 1 1 calc R . .
C3 C 0.8417(4) 0.0628(5) 0.4340(5) 0.0530(11) Uani 1 1 d . . .
H3 H 0.8464 -0.0323 0.4087 0.064 Uiso 1 1 calc R . .
C4 C 0.6163(4) 0.0607(4) 0.4858(4) 0.0380(9) Uani 1 1 d . . .
C5 C 0.4927(4) 0.1102(5) 0.4594(4) 0.0511(11) Uani 1 1 d . . .
H5 H 0.4881 0.1848 0.4321 0.061 Uiso 1 1 calc R . .
C6 C 0.6243(4) -0.0488(5) 0.5266(5) 0.0526(12) Uani 1 1 d . . .
H6 H 0.7085 -0.0815 0.5447 0.063 Uiso 1 1 calc R . .
C7 C 0.7704(4) 0.5195(4) 0.2786(3) 0.0384(9) Uani 1 1 d . . .
H7 H 0.8315 0.4952 0.2326 0.046 Uiso 1 1 calc R . .
C8 C 0.6842(4) 0.5730(5) 0.4248(4) 0.0520(11) Uani 1 1 d . . .
H8 H 0.6752 0.5931 0.5009 0.062 Uiso 1 1 calc R . .
C9 C 0.5836(4) 0.5718(6) 0.3302(4) 0.0563(13) Uani 1 1 d . . .
H9 H 0.4938 0.5904 0.3289 0.068 Uiso 1 1 calc R . .
C10 C 0.5680(4) 0.5189(4) 0.1155(3) 0.0365(8) Uani 1 1 d . . .
C11 C 0.4277(4) 0.4719(6) 0.0724(4) 0.0535(12) Uani 1 1 d . . .
H11 H 0.3785 0.4542 0.1217 0.064 Uiso 1 1 calc R . .
C12 C 0.6397(4) 0.5490(5) 0.0438(4) 0.0524(12) Uani 1 1 d . . .
H12 H 0.7342 0.5836 0.0739 0.063 Uiso 1 1 calc R . .
C13 C 1.1341(6) 0.2054(6) 0.1785(5) 0.0693(14) Uani 1 1 d . . .
C14 C 0.1101(12) 0.7302(10) 0.1370(7) 0.155(5) Uani 1 1 d . . .
H14A H 0.0551 0.7267 0.0598 0.186 Uiso 1 1 calc R . .
H14B H 0.1147 0.6346 0.1335 0.186 Uiso 1 1 calc R . .
C15 C 0.6777(9) 0.096(2) 0.1424(12) 0.236(10) Uani 1 1 d . . .
H15A H 0.7717 0.1334 0.1932 0.284 Uiso 1 1 calc R . .
H15B H 0.6731 0.0972 0.0639 0.284 Uiso 1 1 calc R . .
Cl1 Cl 0.2743(4) 0.8095(4) 0.1621(4) 0.2000(16) Uani 1 1 d . . .
Cl2 Cl 0.0259(3) 0.8056(3) 0.2377(3) 0.1385(9) Uani 1 1 d . . .
Cl3 Cl 0.5653(4) 0.1892(3) 0.1968(3) 0.1676(12) Uani 1 1 d . . .
Cl4 Cl 0.6274(5) -0.0879(5) 0.1355(4) 0.237(2) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 Mn1 O1 180.0 2_766 .
O1 Mn1 N1 93.39(12) 2_766 .
O1 Mn1 N1 86.61(12) . .
O1 Mn1 N1 86.61(12) 2_766 2_766
O1 Mn1 N1 93.40(12) . 2_766
N1 Mn1 N1 180.0 . 2_766
O1 Mn1 N3 90.95(11) 2_766 2_766
O1 Mn1 N3 89.05(11) . 2_766
N1 Mn1 N3 89.89(11) . 2_766
N1 Mn1 N3 90.11(11) 2_766 2_766
O1 Mn1 N3 89.05(11) 2_766 .
O1 Mn1 N3 90.95(11) . .
N1 Mn1 N3 90.11(11) . .
N1 Mn1 N3 89.89(11) 2_766 .
N3 Mn1 N3 180.0 2_766 .
C1 N1 C2 105.7(3) . .
C1 N1 Mn1 128.0(3) . .
C2 N1 Mn1 126.2(2) . .
C1 N2 C3 106.9(3) . .
C1 N2 C4 126.2(3) . .
C3 N2 C4 126.9(3) . .
C7 N3 C8 105.2(3) . .
C7 N3 Mn1 125.9(2) . .
C8 N3 Mn1 128.5(2) . .
C7 N4 C9 106.2(3) . .
C7 N4 C10 126.7(3) . .
C9 N4 C10 127.0(3) . .
S1 O1 Mn1 151.2(2) . .
O2 S1 O3 115.7(3) . .
O2 S1 O1 114.2(2) . .
O3 S1 O1 113.4(2) . .
O2 S1 C13 104.9(3) . .
O3 S1 C13 104.4(3) . .
O1 S1 C13 102.4(2) . .
N1 C1 N2 111.6(3) . .
N1 C1 H1 124.2 . .
N2 C1 H1 124.2 . .
C3 C2 N1 110.1(4) . .
C3 C2 H2 125.0 . .
N1 C2 H2 125.0 . .
C2 C3 N2 105.7(4) . .
C2 C3 H3 127.1 . .
N2 C3 H3 127.1 . .
C6 C4 C5 120.6(3) . .
C6 C4 N2 119.8(3) . .
C5 C4 N2 119.6(3) . .
C4 C5 C6 119.7(4) . 2_656
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 2_656 .
C4 C6 C5 119.8(4) . 2_656
C4 C6 H6 120.1 . .
C5 C6 H6 120.1 2_656 .
N3 C7 N4 112.0(3) . .
N3 C7 H7 124.0 . .
N4 C7 H7 124.0 . .
C9 C8 N3 109.8(4) . .
C9 C8 H8 125.1 . .
N3 C8 H8 125.1 . .
C8 C9 N4 106.8(3) . .
C8 C9 H9 126.6 . .
N4 C9 H9 126.6 . .
C12 C10 C11 120.0(3) . .
C12 C10 N4 120.4(3) . .
C11 C10 N4 119.6(3) . .
C10 C11 C12 119.7(4) . 2_665
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 2_665 .
C10 C12 C11 120.2(4) . 2_665
C10 C12 H12 119.9 . .
C11 C12 H12 119.9 2_665 .
F1 C13 F2 108.6(6) . .
F1 C13 F3 107.0(5) . .
F2 C13 F3 108.6(5) . .
F1 C13 S1 111.3(4) . .
F2 C13 S1 110.7(4) . .
F3 C13 S1 110.6(4) . .
Cl2 C14 Cl1 116.2(5) . .
Cl2 C14 H14A 108.2 . .
Cl1 C14 H14A 108.2 . .
Cl2 C14 H14B 108.2 . .
Cl1 C14 H14B 108.2 . .
H14A C14 H14B 107.4 . .
Cl3 C15 Cl4 106.4(5) . .
Cl3 C15 H15A 110.5 . .
Cl4 C15 H15A 110.5 . .
Cl3 C15 H15B 110.5 . .
Cl4 C15 H15B 110.5 . .
H15A C15 H15B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.229(3) 2_766
Mn1 O1 2.229(3) .
Mn1 N1 2.234(3) .
Mn1 N1 2.234(3) 2_766
Mn1 N3 2.242(3) 2_766
Mn1 N3 2.242(3) .
N1 C1 1.306(5) .
N1 C2 1.361(6) .
N2 C1 1.349(5) .
N2 C3 1.365(5) .
N2 C4 1.435(4) .
N3 C7 1.311(5) .
N3 C8 1.373(5) .
N4 C7 1.346(5) .
N4 C9 1.367(5) .
N4 C10 1.435(5) .
O1 S1 1.433(3) .
O2 S1 1.419(4) .
O3 S1 1.423(3) .
S1 C13 1.811(6) .
F1 C13 1.312(7) .
F2 C13 1.314(7) .
F3 C13 1.325(6) .
C1 H1 0.9300 .
C2 C3 1.360(6) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C6 1.372(6) .
C4 C5 1.373(6) .
C5 C6 1.376(6) 2_656
C5 H5 0.9300 .
C6 C5 1.376(6) 2_656
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.342(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C12 1.371(5) .
C10 C11 1.372(5) .
C11 C12 1.375(6) 2_665
C11 H11 0.9300 .
C12 C11 1.375(6) 2_665
C12 H12 0.9300 .
C14 Cl2 1.690(11) .
C14 Cl1 1.703(11) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 Cl3 1.652(16) .
C15 Cl4 1.890(19) .
C15 H15A 0.9700 .
C15 H15B 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Mn1 N1 C1 38.7(4) 2_766 . . .
O1 Mn1 N1 C1 -141.3(4) . . . .
N1 Mn1 N1 C1 35(20) 2_766 . . .
N3 Mn1 N1 C1 129.6(4) 2_766 . . .
N3 Mn1 N1 C1 -50.4(4) . . . .
O1 Mn1 N1 C2 -145.3(4) 2_766 . . .
O1 Mn1 N1 C2 34.7(4) . . . .
N1 Mn1 N1 C2 -149(20) 2_766 . . .
N3 Mn1 N1 C2 -54.4(4) 2_766 . . .
N3 Mn1 N1 C2 125.6(4) . . . .
O1 Mn1 N3 C7 169.0(3) 2_766 . . .
O1 Mn1 N3 C7 -11.0(3) . . . .
N1 Mn1 N3 C7 -97.6(3) . . . .
N1 Mn1 N3 C7 82.4(3) 2_766 . . .
N3 Mn1 N3 C7 -160(6) 2_766 . . .
O1 Mn1 N3 C8 -19.9(4) 2_766 . . .
O1 Mn1 N3 C8 160.1(4) . . . .
N1 Mn1 N3 C8 73.5(4) . . . .
N1 Mn1 N3 C8 -106.5(4) 2_766 . . .
N3 Mn1 N3 C8 12(6) 2_766 . . .
O1 Mn1 O1 S1 151(18) 2_766 . . .
N1 Mn1 O1 S1 172.1(4) . . . .
N1 Mn1 O1 S1 -7.9(4) 2_766 . . .
N3 Mn1 O1 S1 -98.0(4) 2_766 . . .
N3 Mn1 O1 S1 82.0(4) . . . .
Mn1 O1 S1 O2 -79.9(4) . . . .
Mn1 O1 S1 O3 55.5(5) . . . .
Mn1 O1 S1 C13 167.3(4) . . . .
C2 N1 C1 N2 -0.2(5) . . . .
Mn1 N1 C1 N2 176.4(3) . . . .
C3 N2 C1 N1 0.3(5) . . . .
C4 N2 C1 N1 179.6(4) . . . .
C1 N1 C2 C3 0.0(5) . . . .
Mn1 N1 C2 C3 -176.7(3) . . . .
N1 C2 C3 N2 0.2(6) . . . .
C1 N2 C3 C2 -0.3(5) . . . .
C4 N2 C3 C2 -179.6(4) . . . .
C1 N2 C4 C6 -139.7(5) . . . .
C3 N2 C4 C6 39.5(6) . . . .
C1 N2 C4 C5 38.6(6) . . . .
C3 N2 C4 C5 -142.2(5) . . . .
C6 C4 C5 C6 -0.3(8) . . . 2_656
N2 C4 C5 C6 -178.6(4) . . . 2_656
C5 C4 C6 C5 0.3(8) . . . 2_656
N2 C4 C6 C5 178.6(4) . . . 2_656
C8 N3 C7 N4 0.2(5) . . . .
Mn1 N3 C7 N4 173.0(2) . . . .
C9 N4 C7 N3 -0.3(5) . . . .
C10 N4 C7 N3 -177.4(4) . . . .
C7 N3 C8 C9 0.0(5) . . . .
Mn1 N3 C8 C9 -172.6(3) . . . .
N3 C8 C9 N4 -0.2(6) . . . .
C7 N4 C9 C8 0.3(5) . . . .
C10 N4 C9 C8 177.4(4) . . . .
C7 N4 C10 C12 -33.8(6) . . . .
C9 N4 C10 C12 149.6(5) . . . .
C7 N4 C10 C11 147.0(4) . . . .
C9 N4 C10 C11 -29.6(7) . . . .
C12 C10 C11 C12 2.0(8) . . . 2_665
N4 C10 C11 C12 -178.8(4) . . . 2_665
C11 C10 C12 C11 -2.0(8) . . . 2_665
N4 C10 C12 C11 178.8(4) . . . 2_665
O2 S1 C13 F1 -57.8(5) . . . .
O3 S1 C13 F1 -179.9(4) . . . .
O1 S1 C13 F1 61.7(5) . . . .
O2 S1 C13 F2 -178.7(4) . . . .
O3 S1 C13 F2 59.3(5) . . . .
O1 S1 C13 F2 -59.2(5) . . . .
O2 S1 C13 F3 61.0(5) . . . .
O3 S1 C13 F3 -61.1(5) . . . .
O1 S1 C13 F3 -179.5(4) . . . .
