#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/13/2231355.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_2231355
loop_
_publ_author_name
'Mei, Chong-Zhen'
'Shan, Wen-Wen'
'Li, Kai-Hui'
_publ_section_title
;
 Poly[bis[μ-1,4-bis(imidazol-1-ylmethyl)benzene]dichloridomanganese(II)]
;
_journal_coeditor_code           XU5253
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_paper_doi               10.1107/S1600536811029485
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C14 H14 N4)2]'
_chemical_formula_moiety         'C28 H28 Cl2 Mn N8'
_chemical_formula_sum            'C28 H28 Cl2 Mn N8'
_chemical_formula_weight         602.42
_chemical_name_systematic
;
Poly[bis[μ-1,4-bis(imidazol-1-ylmethyl)benzene]dichloridomanganese(II)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 105.539(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7812(2)
_cell_length_b                   12.7910(3)
_cell_length_c                   14.2575(4)
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.1310
_cell_measurement_theta_min      2.9599
_cell_volume                     1367.17(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.8647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0320
_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)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2102
_reflns_number_total             2367
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5253.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231355
_cod_database_fobs_code          2231355
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_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_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mn Mn1 0.0000 0.0000 0.0000 0.02539(15) Uani d S 1 2
N N1 -0.0491(2) -0.09844(11) 0.12272(9) 0.0311(3) Uani d . 1 1
N N2 -0.1216(2) -0.12917(11) 0.25951(10) 0.0313(4) Uani d . 1 1
N N3 0.21756(19) 0.07932(11) 0.11619(9) 0.0305(3) Uani d . 1 1
N N4 0.3569(2) 0.14248(11) 0.26047(10) 0.0314(4) Uani d . 1 1
Cl Cl1 -0.22693(6) 0.13438(3) 0.02653(3) 0.03544(16) Uani d . 1 1
C C1 0.0739(2) -0.16467(14) 0.18007(12) 0.0330(4) Uani d . 1 1
H H1 0.1721 -0.1924 0.1632 0.040 Uiso calc R 1 1
C C2 0.0323(3) -0.18392(14) 0.26455(12) 0.0332(4) Uani d . 1 1
H H2 0.0952 -0.2257 0.3157 0.040 Uiso calc R 1 1
C C3 -0.1654(2) -0.07860(14) 0.17360(11) 0.0314(4) Uani d . 1 1
H H3 -0.2644 -0.0354 0.1526 0.038 Uiso calc R 1 1
C C4 -0.2131(3) -0.11906(15) 0.33668(13) 0.0408(5) Uani d . 1 1
H H4A -0.2361 -0.1881 0.3587 0.049 Uiso calc R 1 1
H H4B -0.3269 -0.0846 0.3107 0.049 Uiso calc R 1 1
C C5 -0.1034(2) -0.05720(14) 0.42203(12) 0.0315(4) Uani d . 1 1
C C6 -0.0835(3) 0.04960(15) 0.41478(12) 0.0377(4) Uani d . 1 1
H H6 -0.1397 0.0835 0.3570 0.045 Uiso calc R 1 1
C C7 0.0182(3) 0.10667(15) 0.49176(12) 0.0382(5) Uani d . 1 1
H H7 0.0296 0.1786 0.4858 0.046 Uiso calc R 1 1
C C8 0.3906(3) 0.10316(15) 0.11778(13) 0.0379(4) Uani d . 1 1
H H8 0.4403 0.0942 0.0658 0.046 Uiso calc R 1 1
C C9 0.4773(3) 0.14128(15) 0.20553(13) 0.0407(5) Uani d . 1 1
H H9 0.5958 0.1627 0.2252 0.049 Uiso calc R 1 1
C C10 0.2038(2) 0.10424(13) 0.20375(12) 0.0307(4) Uani d . 1 1
H H10 0.1002 0.0962 0.2237 0.037 Uiso calc R 1 1
C C11 0.3886(3) 0.17165(15) 0.36308(12) 0.0385(5) Uani d . 1 1
H H11A 0.2796 0.2005 0.3731 0.046 Uiso calc R 1 1
H H11B 0.4790 0.2259 0.3784 0.046 Uiso calc R 1 1
C C12 0.4485(2) 0.08073(13) 0.43225(11) 0.0287(4) Uani d . 1 1
C C13 0.5545(3) 0.10091(14) 0.52584(12) 0.0344(4) Uani d . 1 1
H H13 0.5921 0.1688 0.5437 0.041 Uiso calc R 1 1
C C14 0.3964(3) -0.02103(14) 0.40819(12) 0.0347(4) Uani d . 1 1
H H14 0.3263 -0.0358 0.3458 0.042 Uiso calc R 1 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'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 '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
N3 Mn1 N3 3 . 180.00(12)
N3 Mn1 N1 3 3 86.10(5)
N3 Mn1 N1 . 3 93.90(5)
N3 Mn1 N1 3 . 93.90(5)
N3 Mn1 N1 . . 86.10(5)
N1 Mn1 N1 3 . 180.00(10)
N3 Mn1 Cl1 3 3 90.07(4)
N3 Mn1 Cl1 . 3 89.93(4)
N1 Mn1 Cl1 3 3 89.62(4)
N1 Mn1 Cl1 . 3 90.38(4)
N3 Mn1 Cl1 3 . 89.93(4)
N3 Mn1 Cl1 . . 90.07(4)
N1 Mn1 Cl1 3 . 90.38(4)
N1 Mn1 Cl1 . . 89.62(4)
Cl1 Mn1 Cl1 3 . 180.00(2)
C3 N1 C1 . . 105.16(14)
C3 N1 Mn1 . . 126.56(12)
C1 N1 Mn1 . . 124.54(12)
C3 N2 C2 . . 107.31(15)
C3 N2 C4 . . 125.77(16)
C2 N2 C4 . . 126.68(15)
C10 N3 C8 . . 104.94(15)
C10 N3 Mn1 . . 124.43(12)
C8 N3 Mn1 . . 130.38(11)
C10 N4 C9 . . 106.47(14)
C10 N4 C11 . . 125.48(16)
C9 N4 C11 . . 127.90(16)
C2 C1 N1 . . 110.37(17)
C2 C1 H1 . . 124.8
N1 C1 H1 . . 124.8
C1 C2 N2 . . 105.93(15)
C1 C2 H2 . . 127.0
N2 C2 H2 . . 127.0
N1 C3 N2 . . 111.22(16)
N1 C3 H3 . . 124.4
N2 C3 H3 . . 124.4
N2 C4 C5 . . 111.57(15)
N2 C4 H4A . . 109.3
C5 C4 H4A . . 109.3
N2 C4 H4B . . 109.3
C5 C4 H4B . . 109.3
H4A C4 H4B . . 108.0
C6 C5 C7 . 3_556 118.81(15)
C6 C5 C4 . . 120.56(16)
C7 C5 C4 3_556 . 120.62(16)
C7 C6 C5 . . 121.07(16)
C7 C6 H6 . . 119.5
C5 C6 H6 . . 119.5
C6 C7 C5 . 3_556 120.11(18)
C6 C7 H7 . . 119.9
C5 C7 H7 3_556 . 119.9
C9 C8 N3 . . 109.95(16)
C9 C8 H8 . . 125.0
N3 C8 H8 . . 125.0
C8 C9 N4 . . 106.61(16)
C8 C9 H9 . . 126.7
N4 C9 H9 . . 126.7
N3 C10 N4 . . 112.02(16)
N3 C10 H10 . . 124.0
N4 C10 H10 . . 124.0
N4 C11 C12 . . 113.24(15)
N4 C11 H11A . . 108.9
C12 C11 H11A . . 108.9
N4 C11 H11B . . 108.9
C12 C11 H11B . . 108.9
H11A C11 H11B . . 107.7
C14 C12 C13 . . 118.21(15)
C14 C12 C11 . . 122.95(15)
C13 C12 C11 . . 118.78(15)
C14 C13 C12 3_656 . 120.25(16)
C14 C13 H13 3_656 . 119.9
C12 C13 H13 . . 119.9
C13 C14 C12 3_656 . 121.54(15)
C13 C14 H14 3_656 . 119.2
C12 C14 H14 . . 119.2
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 3 2.2695(13) ?
Mn1 N1 . 2.2695(13) y
Mn1 N3 3 2.2665(14) ?
Mn1 N3 . 2.2665(14) y
Mn1 Cl1 3 2.5639(4) ?
Mn1 Cl1 . 2.5639(4) y
N1 C3 . 1.327(2) ?
N1 C1 . 1.373(2) ?
N2 C3 . 1.346(2) ?
N2 C2 . 1.373(2) ?
N2 C4 . 1.468(2) ?
N3 C10 . 1.320(2) ?
N3 C8 . 1.375(2) ?
N4 C10 . 1.340(2) ?
N4 C9 . 1.373(2) ?
N4 C11 . 1.465(2) ?
C1 C2 . 1.351(2) ?
C1 H1 . 0.9300 ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.509(2) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.382(3) ?
C5 C7 3_556 1.384(2) ?
C6 C7 . 1.378(3) ?
C6 H6 . 0.9300 ?
C7 C5 3_556 1.384(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.344(3) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C12 . 1.515(2) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C14 . 1.379(2) ?
C12 C13 . 1.392(2) ?
C13 C14 3_656 1.372(2) ?
C13 H13 . 0.9300 ?
C14 C13 3_656 1.372(2) ?
C14 H14 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C4 H4A Cg 2_545 0.97 2.65 3.522(2) 150
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
N3 Mn1 N1 C3 3 . -87.09(14)
N3 Mn1 N1 C3 . . 92.91(14)
Cl1 Mn1 N1 C3 3 . -177.19(14)
Cl1 Mn1 N1 C3 . . 2.81(14)
N3 Mn1 N1 C1 3 . 118.00(13)
N3 Mn1 N1 C1 . . -62.00(13)
Cl1 Mn1 N1 C1 3 . 27.91(13)
Cl1 Mn1 N1 C1 . . -152.09(13)
N1 Mn1 N3 C10 3 . 139.92(14)
N1 Mn1 N3 C10 . . -40.08(14)
Cl1 Mn1 N3 C10 3 . -130.47(14)
Cl1 Mn1 N3 C10 . . 49.53(14)
N1 Mn1 N3 C8 3 . -46.74(16)
N1 Mn1 N3 C8 . . 133.26(16)
Cl1 Mn1 N3 C8 3 . 42.87(15)
Cl1 Mn1 N3 C8 . . -137.13(15)
C3 N1 C1 C2 . . -0.28(19)
Mn1 N1 C1 C2 . . 159.05(12)
N1 C1 C2 N2 . . 0.6(2)
C3 N2 C2 C1 . . -0.67(19)
C4 N2 C2 C1 . . -175.37(15)
C1 N1 C3 N2 . . -0.16(19)
Mn1 N1 C3 N2 . . -158.94(11)
C2 N2 C3 N1 . . 0.53(19)
C4 N2 C3 N1 . . 175.29(15)
C3 N2 C4 C5 . . -106.8(2)
C2 N2 C4 C5 . . 67.0(2)
N2 C4 C5 C6 . . 72.4(2)
N2 C4 C5 C7 . 3_556 -106.34(19)
C7 C5 C6 C7 3_556 . -0.4(3)
C4 C5 C6 C7 . . -179.12(18)
C5 C6 C7 C5 . 3_556 0.4(3)
C10 N3 C8 C9 . . 0.2(2)
Mn1 N3 C8 C9 . . -174.10(13)
N3 C8 C9 N4 . . -0.5(2)
C10 N4 C9 C8 . . 0.5(2)
C11 N4 C9 C8 . . 176.26(17)
C8 N3 C10 N4 . . 0.1(2)
Mn1 N3 C10 N4 . . 174.89(11)
C9 N4 C10 N3 . . -0.4(2)
C11 N4 C10 N3 . . -176.28(15)
C10 N4 C11 C12 . . 86.3(2)
C9 N4 C11 C12 . . -88.6(2)
N4 C11 C12 C14 . . -30.7(2)
N4 C11 C12 C13 . . 152.19(17)
C14 C12 C13 C14 . 3_656 -0.5(3)
C11 C12 C13 C14 . 3_656 176.75(18)
C13 C12 C14 C13 . 3_656 0.5(3)
C11 C12 C14 C13 . 3_656 -176.62(19)
