#------------------------------------------------------------------------------
#$Date: 2021-04-22 11:54:22 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264400 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561997.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_1561997
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            'C28 H26 Mn N8 O4'
_chemical_formula_weight         593.51
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5943(15)
_cell_length_b                   16.960(3)
_cell_length_c                   10.497(2)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1351.2(4)
_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      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5927
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0276
_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)+(0.0247P)²+1.3004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                1163
_reflns_number_total             1234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-31.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1561997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.0000 0.0000 0.02245(15) Uani 1 4 d S . .
N1 N 0.85512(18) 0.09433(8) 0.10954(12) 0.0294(3) Uani 1 1 d . . .
N2 N 0.77020(17) 0.17557(8) 0.26087(12) 0.0278(3) Uani 1 1 d . . .
O1 O 0.7851(2) 0.0000 -0.14017(16) 0.0480(5) Uani 1 2 d S . .
O2 O 0.8237(2) 0.0000 -0.34971(16) 0.0412(4) Uani 1 2 d S . .
C1 C 0.7290(3) 0.0000 -0.2544(2) 0.0290(5) Uani 1 2 d S . .
C2 C 0.5307(4) 0.0000 -0.2771(3) 0.0570(8) Uani 1 2 d S . .
H2A H 0.5014 0.0276 -0.3548 0.086 Uiso 0.50 1 calc PR . .
H2B H 0.4761 0.0257 -0.2073 0.086 Uiso 0.50 1 calc PR . .
H2C H 0.4892 -0.0534 -0.2837 0.086 Uiso 0.50 1 calc PR . .
C3 C 0.8747(2) 0.11349(9) 0.23099(15) 0.0272(4) Uani 1 1 d . . .
H3 H 0.9503 0.0878 0.2889 0.033 Uiso 1 1 calc R . .
C4 C 0.7308(3) 0.14583(11) 0.05919(16) 0.0397(4) Uani 1 1 d . . .
H4 H 0.6893 0.1459 -0.0252 0.048 Uiso 1 1 calc R . .
C5 C 0.6774(2) 0.19643(11) 0.15020(16) 0.0395(4) Uani 1 1 d . . .
H5 H 0.5953 0.2368 0.1402 0.047 Uiso 1 1 calc R . .
C6 C 0.76003(19) 0.21309(9) 0.38317(14) 0.0260(3) Uani 1 1 d . . .
C7 C 0.7604(2) 0.16778(10) 0.49329(15) 0.0307(4) Uani 1 1 d . . .
H7 H 0.7674 0.1131 0.4885 0.037 Uiso 1 1 calc R . .
C8 C 0.7498(2) 0.29497(10) 0.38926(15) 0.0307(4) Uani 1 1 d . . .
H8 H 0.7498 0.3247 0.3148 0.037 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
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'
O O 0.0106 0.0060 '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 180.00(7) 5_755 .
O1 Mn1 N1 88.69(5) 5_755 2_755
O1 Mn1 N1 91.31(5) . 2_755
O1 Mn1 N1 88.69(5) 5_755 5_755
O1 Mn1 N1 91.31(5) . 5_755
N1 Mn1 N1 89.32(7) 2_755 5_755
O1 Mn1 N1 91.31(5) 5_755 6
O1 Mn1 N1 88.69(5) . 6
N1 Mn1 N1 180.00(5) 2_755 6
N1 Mn1 N1 90.68(7) 5_755 6
O1 Mn1 N1 91.31(5) 5_755 .
O1 Mn1 N1 88.69(5) . .
N1 Mn1 N1 90.68(7) 2_755 .
N1 Mn1 N1 180.0 5_755 .
N1 Mn1 N1 89.32(7) 6 .
C3 N1 C4 105.48(13) . .
C3 N1 Mn1 128.42(11) . .
C4 N1 Mn1 126.06(11) . .
C3 N2 C5 106.74(13) . .
C3 N2 C6 126.74(13) . .
C5 N2 C6 126.52(13) . .
C1 O1 Mn1 150.72(17) . .
O2 C1 O1 125.2(2) . .
O2 C1 C2 118.0(2) . .
O1 C1 C2 116.8(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C3 N2 111.50(14) . .
N1 C3 H3 124.3 . .
N2 C3 H3 124.3 . .
C5 C4 N1 110.39(15) . .
C5 C4 H4 124.8 . .
N1 C4 H4 124.8 . .
C4 C5 N2 105.88(15) . .
C4 C5 H5 127.1 . .
N2 C5 H5 127.1 . .
C7 C6 C8 120.83(14) . .
C7 C6 N2 120.00(14) . .
C8 C6 N2 119.17(14) . .
C6 C7 C8 119.24(15) . 7_656
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 7_656 .
C7 C8 C6 119.93(15) 7_656 .
C7 C8 H8 120.0 7_656 .
C6 C8 H8 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.1585(18) 5_755
Mn1 O1 2.1586(18) .
Mn1 N1 2.2761(13) 2_755
Mn1 N1 2.2761(13) 5_755
Mn1 N1 2.2761(13) 6
Mn1 N1 2.2761(13) .
N1 C3 1.319(2) .
N1 C4 1.378(2) .
N2 C3 1.362(2) .
N2 C5 1.383(2) .
N2 C6 1.4373(19) .
O1 C1 1.258(3) .
O2 C1 1.253(3) .
C1 C2 1.516(4) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 H3 0.9300 .
C4 C5 1.357(2) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.388(2) .
C6 C8 1.392(2) .
C7 C8 1.390(2) 7_656
C7 H7 0.9300 .
C8 C7 1.390(2) 7_656
C8 H8 0.9300 .
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 C3 -21.28(14) 5_755 . . .
O1 Mn1 N1 C3 158.72(14) . . . .
N1 Mn1 N1 C3 -109.98(15) 2_755 . . .
N1 Mn1 N1 C3 -28(10) 5_755 . . .
N1 Mn1 N1 C3 70.02(15) 6 . . .
O1 Mn1 N1 C4 156.20(14) 5_755 . . .
O1 Mn1 N1 C4 -23.80(14) . . . .
N1 Mn1 N1 C4 67.50(13) 2_755 . . .
N1 Mn1 N1 C4 149(10) 5_755 . . .
N1 Mn1 N1 C4 -112.50(13) 6 . . .
O1 Mn1 O1 C1 0.00(6) 5_755 . . .
N1 Mn1 O1 C1 44.67(3) 2_755 . . .
N1 Mn1 O1 C1 -44.67(3) 5_755 . . .
N1 Mn1 O1 C1 -135.33(3) 6 . . .
N1 Mn1 O1 C1 135.33(3) . . . .
Mn1 O1 C1 O2 0.0 . . . .
Mn1 O1 C1 C2 180.0 . . . .
C4 N1 C3 N2 -0.73(18) . . . .
Mn1 N1 C3 N2 177.15(10) . . . .
C5 N2 C3 N1 0.48(19) . . . .
C6 N2 C3 N1 -178.63(14) . . . .
C3 N1 C4 C5 0.7(2) . . . .
Mn1 N1 C4 C5 -177.23(12) . . . .
N1 C4 C5 N2 -0.4(2) . . . .
C3 N2 C5 C4 0.0(2) . . . .
C6 N2 C5 C4 179.11(16) . . . .
C3 N2 C6 C7 -41.5(2) . . . .
C5 N2 C6 C7 139.53(18) . . . .
C3 N2 C6 C8 138.51(16) . . . .
C5 N2 C6 C8 -40.4(2) . . . .
C8 C6 C7 C8 0.1(3) . . . 7_656
N2 C6 C7 C8 -179.90(14) . . . 7_656
C7 C6 C8 C7 -0.1(3) . . . 7_656
N2 C6 C8 C7 179.90(14) . . . 7_656
