#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:24:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179629 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509321
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Yang, Qing-Yuan'
'Yang, Rui'
'Pan, Mei'
'Cao, Rong'
'Su, Cheng-Yong'
_publ_section_title
;
 Metal-Directed Assembly of Coordination Polymers with a Multifunctional
 Semirigid Ligand Containing Pyridyl and Benzimidazolyl Donor Groups
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2341
_journal_paper_doi               10.1021/cg801228x
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C30 H38 Cl2 Mn N8 O14'
_chemical_formula_weight         860.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                98.161(7)
_cell_angle_beta                 113.771(7)
_cell_angle_gamma                102.892(6)
_cell_formula_units_Z            1
_cell_length_a                   9.2957(6)
_cell_length_b                   9.9701(7)
_cell_length_c                   11.3392(9)
_cell_measurement_reflns_used    3177
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0513
_cell_measurement_theta_min      3.3268
_cell_volume                     905.28(14)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Gemini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6856
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7643
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             445
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                2180
_reflns_number_total             3470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801228xsup1.cif
_cod_data_source_block           Mn(ClO4)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        905.28(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509321
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
Mn1 Mn 1.5000 0.0000 0.5000 0.0184(2) Uani 1 2 d S
Cl1 Cl 0.97570(10) 0.09805(9) 0.30132(8) 0.0287(2) Uani 1 1 d .
O6 O 0.8614(3) 0.1732(2) 0.2420(2) 0.0398(7) Uani 1 1 d .
O1 O 1.3671(3) 0.0472(2) 0.3126(2) 0.0236(5) Uani 1 1 d D
N3 N 1.2962(3) -0.2089(3) 0.4508(2) 0.0210(6) Uani 1 1 d .
O5 O 1.1174(3) 0.1931(3) 0.4185(3) 0.0486(7) Uani 1 1 d .
N1 N 0.5902(3) -0.7259(3) 0.0225(2) 0.0202(6) Uani 1 1 d .
O2 O 1.3797(3) 0.1116(3) 0.5933(2) 0.0270(5) Uani 1 1 d D
O7 O 1.5332(3) -0.0136(3) 0.1742(2) 0.0288(6) Uani 1 1 d D
N2 N 0.7245(3) -0.4995(3) 0.1468(2) 0.0195(6) Uani 1 1 d .
O4 O 0.8974(3) -0.0193(3) 0.3366(3) 0.0389(6) Uani 1 1 d .
C1 C 0.5009(4) -0.6838(3) 0.0852(3) 0.0197(7) Uani 1 1 d .
C11 C 1.0124(4) -0.3535(3) 0.3149(3) 0.0181(7) Uani 1 1 d .
N4 N 0.9464(3) -0.4955(3) 0.0290(2) 0.0199(6) Uani 1 1 d .
O3 O 1.0307(3) 0.0449(3) 0.2068(2) 0.0419(7) Uani 1 1 d .
C15 C 1.1417(4) -0.2281(3) 0.3595(3) 0.0203(7) Uani 1 1 d .
H15A H 1.1192 -0.1508 0.3230 0.024 Uiso 1 1 calc R
C7 C 0.7211(4) -0.6140(3) 0.0607(3) 0.0179(7) Uani 1 1 d .
C10 C 0.8449(4) -0.3576(3) 0.2105(3) 0.0207(7) Uani 1 1 d .
H10A H 0.7991 -0.2968 0.2530 0.025 Uiso 1 1 calc R
H10B H 0.8605 -0.3160 0.1407 0.025 Uiso 1 1 calc R
C3 C 0.2875(4) -0.6901(4) 0.1509(3) 0.0272(8) Uani 1 1 d .
H3A H 0.1862 -0.7390 0.1491 0.033 Uiso 1 1 calc R
C9 C 0.8444(4) -0.6155(3) 0.0100(3) 0.0201(7) Uani 1 1 d .
C12 C 1.0452(4) -0.4650(3) 0.3693(3) 0.0216(7) Uani 1 1 d .
H12A H 0.9604 -0.5530 0.3414 0.026 Uiso 1 1 calc R
C14 C 1.3249(4) -0.3188(3) 0.5030(3) 0.0241(7) Uani 1 1 d .
H14A H 1.4331 -0.3078 0.5687 0.029 Uiso 1 1 calc R
C4 C 0.3713(4) -0.5487(4) 0.2280(3) 0.0283(8) Uani 1 1 d .
H4A H 0.3247 -0.5045 0.2772 0.034 Uiso 1 1 calc R
C2 C 0.3496(4) -0.7589(3) 0.0777(3) 0.0226(7) Uani 1 1 d .
H2A H 0.2920 -0.8540 0.0240 0.027 Uiso 1 1 calc R
C6 C 0.5826(4) -0.5434(3) 0.1626(3) 0.0203(7) Uani 1 1 d .
C13 C 1.2031(4) -0.4466(3) 0.4649(3) 0.0248(7) Uani 1 1 d .
H13A H 1.2278 -0.5218 0.5043 0.030 Uiso 1 1 calc R
C5 C 0.5183(4) -0.4719(4) 0.2351(3) 0.0259(8) Uani 1 1 d .
H5A H 0.5733 -0.3756 0.2862 0.031 Uiso 1 1 calc R
C8 C 0.8307(4) -0.7571(3) -0.0642(3) 0.0289(8) Uani 1 1 d .
H8A H 0.9181 -0.7465 -0.0929 0.043 Uiso 1 1 calc R
H8B H 0.7225 -0.7961 -0.1427 0.043 Uiso 1 1 calc R
H8C H 0.8426 -0.8219 -0.0060 0.043 Uiso 1 1 calc R
H22 H 1.372(4) 0.088(4) 0.655(3) 0.035 Uiso 1 1 d D
H72 H 1.612(3) 0.040(3) 0.175(4) 0.040(12) Uiso 1 1 d D
H21 H 1.295(3) 0.124(4) 0.540(3) 0.040(12) Uiso 1 1 d D
H12 H 1.273(3) 0.051(5) 0.280(4) 0.077(17) Uiso 1 1 d D
H11 H 1.406(5) 0.043(4) 0.258(3) 0.055(13) Uiso 1 1 d D
H71 H 1.492(5) -0.086(3) 0.111(3) 0.054(14) Uiso 1 1 d 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mn1 O1 180.00(8) 2_856 .
O1 Mn1 O2 91.02(9) 2_856 2_856
O1 Mn1 O2 88.98(9) . 2_856
O1 Mn1 O2 88.98(9) 2_856 .
O1 Mn1 O2 91.02(9) . .
O2 Mn1 O2 180.00(11) 2_856 .
O1 Mn1 N3 86.31(9) 2_856 .
O1 Mn1 N3 93.69(9) . .
O2 Mn1 N3 91.34(8) 2_856 .
O2 Mn1 N3 88.66(8) . .
O1 Mn1 N3 93.69(9) 2_856 2_856
O1 Mn1 N3 86.31(9) . 2_856
O2 Mn1 N3 88.66(8) 2_856 2_856
O2 Mn1 N3 91.34(9) . 2_856
N3 Mn1 N3 180.000(1) . 2_856
O4 Cl1 O6 110.14(14) . .
O4 Cl1 O5 109.70(16) . .
O6 Cl1 O5 109.88(15) . .
O4 Cl1 O3 109.15(15) . .
O6 Cl1 O3 109.31(15) . .
O5 Cl1 O3 108.63(16) . .
Mn1 O1 H12 128(3) . .
Mn1 O1 H11 117(3) . .
H12 O1 H11 113(4) . .
C15 N3 C14 117.0(3) . .
C15 N3 Mn1 119.4(2) . .
C14 N3 Mn1 123.5(2) . .
C7 N1 C1 105.3(2) . .
Mn1 O2 H22 117(3) . .
Mn1 O2 H21 114(2) . .
H22 O2 H21 114(4) . .
H72 O7 H71 111(4) . .
C7 N2 C6 105.8(2) . .
C7 N2 C10 130.2(2) . .
C6 N2 C10 124.0(2) . .
N1 C1 C6 109.7(3) . .
N1 C1 C2 129.8(3) . .
C6 C1 C2 120.5(3) . .
C12 C11 C15 117.7(3) . .
C12 C11 C10 124.8(3) . .
C15 C11 C10 117.5(3) . .
C9 N4 N4 113.9(3) . 2_745
N3 C15 C11 124.2(3) . .
N3 C15 H15A 117.9 . .
C11 C15 H15A 117.9 . .
N1 C7 N2 112.9(2) . .
N1 C7 C9 121.6(3) . .
N2 C7 C9 125.5(3) . .
N2 C10 C11 114.7(2) . .
N2 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
N2 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C2 C3 C4 121.1(3) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
N4 C9 C7 117.1(2) . .
N4 C9 C8 126.9(3) . .
C7 C9 C8 116.0(3) . .
C11 C12 C13 118.9(3) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
N3 C14 C13 122.5(3) . .
N3 C14 H14A 118.8 . .
C13 C14 H14A 118.8 . .
C5 C4 C3 122.4(3) . .
C5 C4 H4A 118.8 . .
C3 C4 H4A 118.8 . .
C3 C2 C1 117.6(3) . .
C3 C2 H2A 121.2 . .
C1 C2 H2A 121.2 . .
N2 C6 C1 106.2(2) . .
N2 C6 C5 131.6(3) . .
C1 C6 C5 122.2(3) . .
C14 C13 C12 119.7(3) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C4 C5 C6 116.2(3) . .
C4 C5 H5A 121.9 . .
C6 C5 H5A 121.9 . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.165(2) 2_856
Mn1 O1 2.165(2) .
Mn1 O2 2.187(2) 2_856
Mn1 O2 2.187(2) .
Mn1 N3 2.301(2) .
Mn1 N3 2.301(3) 2_856
Cl1 O4 1.430(2) .
Cl1 O6 1.437(2) .
Cl1 O5 1.440(3) .
Cl1 O3 1.446(2) .
O1 H12 0.813(19) .
O1 H11 0.839(19) .
N3 C15 1.339(4) .
N3 C14 1.345(4) .
N1 C7 1.321(4) .
N1 C1 1.385(4) .
O2 H22 0.791(18) .
O2 H21 0.822(18) .
O7 H72 0.798(19) .
O7 H71 0.827(18) .
N2 C7 1.379(3) .
N2 C6 1.385(4) .
N2 C10 1.458(4) .
C1 C6 1.395(4) .
C1 C2 1.400(4) .
C11 C12 1.380(4) .
C11 C15 1.387(4) .
C11 C10 1.516(4) .
N4 C9 1.277(4) .
N4 N4 1.409(4) 2_745
C15 H15A 0.9500 .
C7 C9 1.477(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C3 C2 1.377(4) .
C3 C4 1.403(5) .
C3 H3A 0.9500 .
C9 C8 1.487(4) .
C12 C13 1.380(4) .
C12 H12A 0.9500 .
C14 C13 1.377(4) .
C14 H14A 0.9500 .
C4 C5 1.374(5) .
C4 H4A 0.9500 .
C2 H2A 0.9500 .
C6 C5 1.400(4) .
C13 H13A 0.9500 .
C5 H5A 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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 Mn1 N3 C15 158.1(2) 2_856
O1 Mn1 N3 C15 -21.9(2) .
O2 Mn1 N3 C15 -111.0(2) 2_856
O2 Mn1 N3 C15 69.0(2) .
N3 Mn1 N3 C15 99(100) 2_856
O1 Mn1 N3 C14 -26.1(2) 2_856
O1 Mn1 N3 C14 153.9(2) .
O2 Mn1 N3 C14 64.8(2) 2_856
O2 Mn1 N3 C14 -115.2(2) .
N3 Mn1 N3 C14 -85(100) 2_856
C7 N1 C1 C6 -0.2(3) .
C7 N1 C1 C2 178.3(3) .
C14 N3 C15 C11 -1.1(4) .
Mn1 N3 C15 C11 174.9(2) .
C12 C11 C15 N3 0.7(4) .
C10 C11 C15 N3 -179.7(2) .
C1 N1 C7 N2 0.5(3) .
C1 N1 C7 C9 -177.6(3) .
C6 N2 C7 N1 -0.6(3) .
C10 N2 C7 N1 -179.6(3) .
C6 N2 C7 C9 177.4(3) .
C10 N2 C7 C9 -1.5(5) .
C7 N2 C10 C11 -68.4(4) .
C6 N2 C10 C11 112.9(3) .
C12 C11 C10 N2 -13.2(4) .
C15 C11 C10 N2 167.2(2) .
N4 N4 C9 C7 -176.4(3) 2_745
N4 N4 C9 C8 0.3(5) 2_745
N1 C7 C9 N4 165.5(3) .
N2 C7 C9 N4 -12.4(4) .
N1 C7 C9 C8 -11.5(4) .
N2 C7 C9 C8 170.6(3) .
C15 C11 C12 C13 0.3(4) .
C10 C11 C12 C13 -179.3(3) .
C15 N3 C14 C13 0.7(4) .
Mn1 N3 C14 C13 -175.2(2) .
C2 C3 C4 C5 -0.1(5) .
C4 C3 C2 C1 1.3(5) .
N1 C1 C2 C3 -179.5(3) .
C6 C1 C2 C3 -1.2(5) .
C7 N2 C6 C1 0.5(3) .
C10 N2 C6 C1 179.5(3) .
C7 N2 C6 C5 -178.1(3) .
C10 N2 C6 C5 0.9(5) .
N1 C1 C6 N2 -0.2(3) .
C2 C1 C6 N2 -178.8(3) .
N1 C1 C6 C5 178.6(3) .
C2 C1 C6 C5 -0.1(5) .
N3 C14 C13 C12 0.3(4) .
C11 C12 C13 C14 -0.7(4) .
C3 C4 C5 C6 -1.2(5) .
N2 C6 C5 C4 179.6(3) .
C1 C6 C5 C4 1.2(5) .
