#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:27:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180340 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/09/7200965.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_7200965
loop_
_publ_author_name
'Zhu, Xia'
'Liu, Xun-Gao'
'Li, Bao-Long'
'Zhang, Yong'
_publ_section_title
;
 Solvent-controlled assembly of supramolecular isomers: 2D (4,4)
 network, 1D ribbons of ring, and both 2D (4,4) networks and 1D ribbons
 of rings polycatenated in a 3D array
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              997
_journal_paper_doi               10.1039/b901780c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C19 H26 Cl2 Mn N14 S2'
_chemical_formula_weight         640.50
_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                110.885(6)
_cell_angle_beta                 90.108(3)
_cell_angle_gamma                104.698(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4645(18)
_cell_length_b                   9.117(2)
_cell_length_c                   11.632(2)
_cell_measurement_reflns_used    3175
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0088
_cell_volume                     807.0(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7973
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.7824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             329
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.854
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0728
_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)+(0.1161P)²+2.2976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2019
_refine_ls_wR_factor_ref         0.2080
_reflns_number_gt                2592
_reflns_number_total             2905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901780c.txt
_cod_data_source_block           '[Mn(btb)2(NCS)2](CH2Cl2)(1)'
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200965
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 0.0000 0.0000 0.0000 0.0209(3) Uani 1 2 d S . .
S1 S 0.1648(3) 0.58689(17) 0.25003(17) 0.0712(6) Uani 1 1 d . . .
N1 N 0.4186(4) -0.1643(4) 0.0792(3) 0.0261(7) Uani 1 1 d . . .
N2 N 0.4754(4) -0.0019(4) 0.1518(3) 0.0318(8) Uani 1 1 d . . .
N3 N 0.2334(4) -0.0532(4) 0.0453(3) 0.0260(7) Uani 1 1 d . . .
N4 N -0.1889(4) 0.0188(4) 0.3555(3) 0.0310(8) Uani 1 1 d . . .
N5 N -0.1350(5) -0.1171(5) 0.3320(4) 0.0392(9) Uani 1 1 d . . .
N6 N -0.0772(4) -0.0143(4) 0.1833(3) 0.0261(7) Uani 1 1 d . . .
N7 N 0.1104(5) 0.2624(4) 0.0926(4) 0.0333(8) Uani 1 1 d . . .
C1 C 0.5146(5) -0.2752(5) 0.0855(4) 0.0323(10) Uani 1 1 d . . .
H1A H 0.5134 -0.2809 0.1689 0.039 Uiso 1 1 calc R . .
H1B H 0.6300 -0.2301 0.0735 0.039 Uiso 1 1 calc R . .
C2 C 0.4503(5) -0.4452(5) -0.0099(4) 0.0289(9) Uani 1 1 d . . .
H2A H 0.4600 -0.4424 -0.0940 0.035 Uiso 1 1 calc R . .
H2B H 0.3329 -0.4892 -0.0022 0.035 Uiso 1 1 calc R . .
C3 C 0.3594(5) 0.0571(5) 0.1279(4) 0.0295(9) Uani 1 1 d . . .
H3A H 0.3631 0.1692 0.1657 0.035 Uiso 1 1 calc R . .
C4 C 0.2758(5) -0.1916(5) 0.0175(4) 0.0285(9) Uani 1 1 d . . .
H4A H 0.2128 -0.2951 -0.0384 0.034 Uiso 1 1 calc R . .
C5 C -0.2787(6) 0.0759(6) 0.4630(4) 0.0387(11) Uani 1 1 d . . .
H5A H -0.2798 0.1897 0.4786 0.046 Uiso 1 1 calc R . .
H5B H -0.2212 0.0751 0.5369 0.046 Uiso 1 1 calc R . .
C6 C -0.4544(5) -0.0303(6) 0.4435(4) 0.0350(10) Uani 1 1 d . . .
H6A H -0.4538 -0.1443 0.4277 0.042 Uiso 1 1 calc R . .
H6B H -0.5125 -0.0289 0.3701 0.042 Uiso 1 1 calc R . .
C7 C -0.0698(6) -0.1307(6) 0.2274(4) 0.0348(10) Uani 1 1 d . . .
H7A H -0.0212 -0.2161 0.1861 0.042 Uiso 1 1 calc R . .
C8 C -0.1545(5) 0.0769(5) 0.2666(4) 0.0273(9) Uani 1 1 d . . .
H8A H -0.1812 0.1703 0.2629 0.033 Uiso 1 1 calc R . .
C9 C 0.1314(5) 0.3970(5) 0.1579(4) 0.0300(9) Uani 1 1 d . . .
Cl1 Cl 0.2557(4) 0.2660(4) 0.4176(3) 0.0641(8) Uani 0.50 1 d P . .
Cl2 Cl 0.3272(5) 0.5581(5) 0.6432(4) 0.0863(11) Uani 0.50 1 d P . .
C10 C 0.1881(15) 0.3871(15) 0.5210(15) 0.071(4) Uani 0.50 1 d P . .
H10B H 0.1123 0.3231 0.5614 0.085 Uiso 0.50 1 calc PR . .
H10A H 0.1209 0.4331 0.4806 0.085 Uiso 0.50 1 calc PR . .
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'
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
_geom_angle_publ_flag
N7 Mn1 N7 180.00(12) 2 . ?
N7 Mn1 N3 91.13(13) 2 2 ?
N7 Mn1 N3 88.87(13) . 2 ?
N7 Mn1 N3 88.87(13) 2 . ?
N7 Mn1 N3 91.13(13) . . ?
N3 Mn1 N3 180.00(17) 2 . ?
N7 Mn1 N6 89.65(13) 2 2 ?
N7 Mn1 N6 90.35(13) . 2 ?
N3 Mn1 N6 87.01(12) 2 2 ?
N3 Mn1 N6 92.99(12) . 2 ?
N7 Mn1 N6 90.35(13) 2 . ?
N7 Mn1 N6 89.65(13) . . ?
N3 Mn1 N6 92.99(12) 2 . ?
N3 Mn1 N6 87.01(12) . . ?
N6 Mn1 N6 180.0(3) 2 . ?
C4 N1 N2 109.8(3) . . ?
C4 N1 C1 131.6(4) . . ?
N2 N1 C1 118.5(3) . . ?
C3 N2 N1 102.2(3) . . ?
C4 N3 C3 102.8(3) . . ?
C4 N3 Mn1 132.1(3) . . ?
C3 N3 Mn1 124.4(3) . . ?
C8 N4 N5 109.9(3) . . ?
C8 N4 C5 129.0(4) . . ?
N5 N4 C5 121.0(4) . . ?
C7 N5 N4 102.2(4) . . ?
C8 N6 C7 102.9(3) . . ?
C8 N6 Mn1 129.6(3) . . ?
C7 N6 Mn1 127.2(3) . . ?
C9 N7 Mn1 161.6(3) . . ?
N1 C1 C2 113.0(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 C2 109.2(4) . 2_645 ?
C1 C2 H2A 109.8 . . ?
C2 C2 H2A 109.8 2_645 . ?
C1 C2 H2B 109.8 . . ?
C2 C2 H2B 109.8 2_645 . ?
H2A C2 H2B 108.3 . . ?
N2 C3 N3 115.1(4) . . ?
N2 C3 H3A 122.4 . . ?
N3 C3 H3A 122.4 . . ?
N1 C4 N3 110.0(4) . . ?
N1 C4 H4A 125.0 . . ?
N3 C4 H4A 125.0 . . ?
N4 C5 C6 111.9(4) . . ?
N4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C6 111.1(5) . 2_456 ?
C5 C6 H6A 109.4 . . ?
C6 C6 H6A 109.4 2_456 . ?
C5 C6 H6B 109.4 . . ?
C6 C6 H6B 109.4 2_456 . ?
H6A C6 H6B 108.0 . . ?
N5 C7 N6 114.8(4) . . ?
N5 C7 H7A 122.6 . . ?
N6 C7 H7A 122.6 . . ?
N4 C8 N6 110.1(4) . . ?
N4 C8 H8A 124.9 . . ?
N6 C8 H8A 124.9 . . ?
N7 C9 S1 178.9(4) . . ?
Cl1 C10 Cl2 120.5(8) . . ?
Cl1 C10 H10B 107.2 . . ?
Cl2 C10 H10B 107.2 . . ?
Cl1 C10 H10A 107.2 . . ?
Cl2 C10 H10A 107.2 . . ?
H10B C10 H10A 106.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N7 2.187(4) 2 ?
Mn1 N7 2.187(4) . ?
Mn1 N3 2.254(3) 2 ?
Mn1 N3 2.254(3) . ?
Mn1 N6 2.269(3) 2 ?
Mn1 N6 2.269(3) . ?
S1 C9 1.628(4) . ?
N1 C4 1.325(5) . ?
N1 N2 1.372(5) . ?
N1 C1 1.468(5) . ?
N2 C3 1.306(6) . ?
N3 C4 1.329(5) . ?
N3 C3 1.354(5) . ?
N4 C8 1.322(5) . ?
N4 N5 1.365(5) . ?
N4 C5 1.467(5) . ?
N5 C7 1.315(6) . ?
N6 C8 1.328(5) . ?
N6 C7 1.347(6) . ?
N7 C9 1.158(6) . ?
C1 C2 1.508(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.534(8) 2_645 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C6 1.520(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C6 1.526(8) 2_456 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
Cl1 C10 1.539(16) . ?
Cl2 C10 1.822(14) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
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
_geom_torsion_publ_flag
C4 N1 N2 C3 0.2(4) . . . . ?
C1 N1 N2 C3 -177.1(4) . . . . ?
N7 Mn1 N3 C4 2.7(4) 2 . . . ?
N7 Mn1 N3 C4 -177.3(4) . . . . ?
N6 Mn1 N3 C4 -86.9(4) 2 . . . ?
N6 Mn1 N3 C4 93.1(4) . . . . ?
N7 Mn1 N3 C3 -166.5(3) 2 . . . ?
N7 Mn1 N3 C3 13.5(3) . . . . ?
N6 Mn1 N3 C3 103.9(3) 2 . . . ?
N6 Mn1 N3 C3 -76.1(3) . . . . ?
C8 N4 N5 C7 0.1(5) . . . . ?
C5 N4 N5 C7 177.0(4) . . . . ?
N7 Mn1 N6 C8 -130.9(4) 2 . . . ?
N7 Mn1 N6 C8 49.1(4) . . . . ?
N3 Mn1 N6 C8 -39.7(4) 2 . . . ?
N3 Mn1 N6 C8 140.3(4) . . . . ?
N7 Mn1 N6 C7 41.6(4) 2 . . . ?
N7 Mn1 N6 C7 -138.4(4) . . . . ?
N3 Mn1 N6 C7 132.7(4) 2 . . . ?
N3 Mn1 N6 C7 -47.3(4) . . . . ?
N3 Mn1 N7 C9 53.5(11) 2 . . . ?
N3 Mn1 N7 C9 -126.5(11) . . . . ?
N6 Mn1 N7 C9 140.5(11) 2 . . . ?
N6 Mn1 N7 C9 -39.5(11) . . . . ?
C4 N1 C1 C2 10.5(7) . . . . ?
N2 N1 C1 C2 -172.8(4) . . . . ?
N1 C1 C2 C2 -175.8(4) . . . 2_645 ?
N1 N2 C3 N3 -0.5(5) . . . . ?
C4 N3 C3 N2 0.6(5) . . . . ?
Mn1 N3 C3 N2 172.4(3) . . . . ?
N2 N1 C4 N3 0.2(5) . . . . ?
C1 N1 C4 N3 177.1(4) . . . . ?
C3 N3 C4 N1 -0.5(5) . . . . ?
Mn1 N3 C4 N1 -171.3(3) . . . . ?
C8 N4 C5 C6 101.3(5) . . . . ?
N5 N4 C5 C6 -74.9(5) . . . . ?
N4 C5 C6 C6 179.7(5) . . . 2_456 ?
N4 N5 C7 N6 0.3(5) . . . . ?
C8 N6 C7 N5 -0.7(5) . . . . ?
Mn1 N6 C7 N5 -174.7(3) . . . . ?
N5 N4 C8 N6 -0.6(5) . . . . ?
C5 N4 C8 N6 -177.1(4) . . . . ?
C7 N6 C8 N4 0.7(5) . . . . ?
Mn1 N6 C8 N4 174.5(3) . . . . ?
