#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053106.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_7053106
loop_
_publ_author_name
'zhou, Xiaojing'
'Zhang, Zhijuan'
'Li, Baiyan'
'Yang, Fen'
'Peng, Yu'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
'Li, Jing'
_publ_section_title
;
 Two three-dimensional metal--organic frameworks constructed by
 thiazole-spaced pyridinecarboxylates exhibiting selective gas sorption or
 antiferromagnetic coupling
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              425
_journal_paper_doi               10.1039/c2nj40805h
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C23 H27 Mn N5 O8 S2'
_chemical_formula_sum            'C23 H27 Mn N5 O8 S2'
_chemical_formula_weight         620.56
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_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                 102.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1726(18)
_cell_length_b                   18.956(4)
_cell_length_c                   16.748(3)
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.64
_cell_volume                     2847.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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 9.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16019
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.8437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 303 electrons per
unit cell in one void (total volume 1021 A3); that is 80 electrons
per formula unit. Solvent water and DMF molecules (10 electrons/H2O,
40 electrons/DMF) were present, and the electrons recovered by SQUEEZE
have been assigned as 3 water and one DMF molecules per formula unit.
These three water and DMF molecules have been included in the formula
for the calculation of intensive properties.
;
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.855
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.855
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0354
_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)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3338
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40805h.txt
_cod_data_source_block           compound-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2847.0(10)
_cod_original_sg_symbol_H-M      p2(1)/c
_cod_database_code               7053106
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_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 0.18163(4) 0.437875(18) 0.02118(2) 0.02693(11) Uani 1 1 d .
S1 S 0.02007(7) 0.66637(3) -0.18452(4) 0.03775(18) Uani 1 1 d .
S2 S 0.43300(7) 0.24042(4) 0.21005(4) 0.04264(19) Uani 1 1 d .
O1 O 0.02932(18) 0.55778(9) -0.05911(10) 0.0378(4) Uani 1 1 d .
O2 O 0.23198(17) 0.50175(8) -0.07639(10) 0.0355(4) Uani 1 1 d .
O3 O 0.26070(19) 0.35509(9) 0.11585(12) 0.0484(5) Uani 1 1 d .
O4 O 0.39831(19) 0.37043(9) 0.02431(11) 0.0487(5) Uani 1 1 d .
N1 N -0.0698(2) 0.85970(10) -0.42478(12) 0.0355(5) Uani 1 1 d .
N2 N 0.2146(2) 0.65203(11) -0.27320(13) 0.0399(6) Uani 1 1 d .
N3 N 0.7207(2) 0.02151(10) 0.38687(12) 0.0305(5) Uani 1 1 d .
N4 N 0.6444(2) 0.19204(11) 0.14771(13) 0.0408(6) Uani 1 1 d .
C1 C -0.1091(3) 0.85192(14) -0.35371(18) 0.0468(7) Uani 1 1 d .
H1 H -0.1769 0.8839 -0.3403 0.080 Uiso 1 1 calc .
C2 C -0.0559(3) 0.79923(15) -0.29806(17) 0.0492(8) Uani 1 1 d .
H2 H -0.0869 0.7964 -0.2488 0.080 Uiso 1 1 calc .
C3 C 0.0449(3) 0.75048(13) -0.31710(15) 0.0350(6) Uani 1 1 d .
C4 C 0.0889(3) 0.76016(15) -0.38948(18) 0.0569(9) Uani 1 1 d .
H4 H 0.1593 0.7301 -0.4040 0.080 Uiso 1 1 calc .
C5 C 0.0295(3) 0.81404(16) -0.44071(18) 0.0589(9) Uani 1 1 d .
H5 H 0.0610 0.8188 -0.4897 0.080 Uiso 1 1 calc .
C6 C 0.1023(3) 0.69122(13) -0.26308(15) 0.0347(6) Uani 1 1 d .
C7 C 0.1462(2) 0.59806(12) -0.16261(14) 0.0296(6) Uani 1 1 d .
C8 C 0.2416(3) 0.59916(13) -0.21508(15) 0.0364(6) Uani 1 1 d .
C9 C 0.1360(3) 0.54947(12) -0.09512(14) 0.0272(6) Uani 1 1 d .
C10 C 0.3685(3) 0.54979(15) -0.21564(18) 0.0573(9) Uani 1 1 d .
H10A H 0.4109 0.5353 -0.1608 0.080 Uiso 1 1 calc R
H10B H 0.4431 0.5733 -0.2384 0.080 Uiso 1 1 calc R
H10C H 0.3328 0.5091 -0.2481 0.080 Uiso 1 1 calc R
C11 C 0.6185(3) 0.06918(13) 0.39743(14) 0.0333(6) Uani 1 1 d .
H11 H 0.5805 0.0668 0.4447 0.080 Uiso 1 1 calc .
C12 C 0.5672(3) 0.12161(13) 0.34139(15) 0.0343(6) Uani 1 1 d .
H12 H 0.4959 0.1535 0.3512 0.080 Uiso 1 1 calc .
C13 C 0.6218(3) 0.12680(12) 0.27039(15) 0.0330(6) Uani 1 1 d .
C14 C 0.7248(3) 0.07591(14) 0.25854(16) 0.0447(7) Uani 1 1 d .
H14 H 0.7626 0.0762 0.2112 0.080 Uiso 1 1 calc .
C15 C 0.7699(3) 0.02543(13) 0.31712(16) 0.0411(7) Uani 1 1 d .
H15 H 0.8386 -0.0080 0.3079 0.080 Uiso 1 1 calc .
C16 C 0.5763(3) 0.18246(12) 0.20853(16) 0.0350(6) Uani 1 1 d .
C17 C 0.4657(3) 0.27954(13) 0.12304(15) 0.0360(6) Uani 1 1 d .
C18 C 0.5822(3) 0.24680(13) 0.09885(16) 0.0390(7) Uani 1 1 d .
C19 C 0.3701(3) 0.33940(13) 0.08519(16) 0.0362(6) Uani 1 1 d .
C20 C 0.6435(3) 0.26393(16) 0.02534(17) 0.0592(9) Uani 1 1 d .
H20A H 0.5776 0.2460 -0.0226 0.080 Uiso 1 1 calc R
H20B H 0.7400 0.2426 0.0306 0.080 Uiso 1 1 calc R
H20C H 0.6523 0.3142 0.0208 0.080 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'
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'
S S 0.1246 0.1234 '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
O2 Mn1 O1 123.22(6) . 3_565
O2 Mn1 O3 147.04(7) . .
O1 Mn1 O3 89.73(7) 3_565 .
O2 Mn1 N3 90.29(7) . 2_655
O1 Mn1 N3 91.40(7) 3_565 2_655
O3 Mn1 N3 89.20(7) . 2_655
O2 Mn1 N1 87.96(7) . 2_544
O1 Mn1 N1 86.29(7) 3_565 2_544
O3 Mn1 N1 94.40(7) . 2_544
N3 Mn1 N1 175.71(7) 2_655 2_544
O2 Mn1 O4 90.43(7) . .
O1 Mn1 O4 144.87(6) 3_565 .
O3 Mn1 O4 57.16(6) . .
N3 Mn1 O4 98.84(7) 2_655 .
N1 Mn1 O4 85.10(7) 2_544 .
O2 Mn1 C19 118.82(8) . .
O1 Mn1 C19 117.52(8) 3_565 .
O3 Mn1 C19 28.64(7) . .
N3 Mn1 C19 95.05(7) 2_655 .
N1 Mn1 C19 89.23(8) 2_544 .
O4 Mn1 C19 28.53(7) . .
C6 S1 C7 89.20(11) . .
C17 S2 C16 89.59(12) . .
C9 O1 Mn1 167.63(15) . 3_565
C9 O2 Mn1 110.04(15) . .
C19 O3 Mn1 92.53(15) . .
C19 O4 Mn1 87.42(15) . .
C1 N1 C5 116.0(2) . .
C1 N1 Mn1 123.01(16) . 2_554
C5 N1 Mn1 120.69(17) . 2_554
C6 N2 C8 110.5(2) . .
C11 N3 C15 116.8(2) . .
C11 N3 Mn1 124.85(16) . 2_645
C15 N3 Mn1 118.36(15) . 2_645
C16 N4 C18 111.2(2) . .
N1 C1 C2 124.2(2) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 118.9(2) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 116.6(2) . .
C4 C3 C6 120.9(2) . .
C2 C3 C6 122.4(2) . .
C3 C4 C5 120.1(2) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
N1 C5 C4 124.1(2) . .
N1 C5 H5 118.0 . .
C4 C5 H5 118.0 . .
N2 C6 C3 122.9(2) . .
N2 C6 S1 115.36(18) . .
C3 C6 S1 121.63(18) . .
C8 C7 C9 130.9(2) . .
C8 C7 S1 110.12(17) . .
C9 C7 S1 118.97(18) . .
C7 C8 N2 114.8(2) . .
C7 C8 C10 126.9(2) . .
N2 C8 C10 118.3(2) . .
O2 C9 O1 123.0(2) . .
O2 C9 C7 119.2(2) . .
O1 C9 C7 117.9(2) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 123.0(2) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C11 C12 C13 120.1(2) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 116.8(2) . .
C12 C13 C16 123.5(2) . .
C14 C13 C16 119.7(2) . .
C15 C14 C13 119.5(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N3 C15 C14 123.8(2) . .
N3 C15 H15 118.1 . .
C14 C15 H15 118.1 . .
N4 C16 C13 122.2(2) . .
N4 C16 S2 114.37(18) . .
C13 C16 S2 123.4(2) . .
C18 C17 C19 130.2(2) . .
C18 C17 S2 110.00(18) . .
C19 C17 S2 119.81(19) . .
C17 C18 N4 114.8(2) . .
C17 C18 C20 126.8(2) . .
N4 C18 C20 118.4(2) . .
O4 C19 O3 122.9(2) . .
O4 C19 C17 120.0(2) . .
O3 C19 C17 117.1(2) . .
O4 C19 Mn1 64.05(13) . .
O3 C19 Mn1 58.83(13) . .
C17 C19 Mn1 174.82(18) . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 2.1603(16) .
Mn1 O1 2.1613(17) 3_565
Mn1 O3 2.2404(17) .
Mn1 N3 2.2601(19) 2_655
Mn1 N1 2.271(2) 2_544
Mn1 O4 2.3546(17) .
Mn1 C19 2.616(3) .
S1 C6 1.714(2) .
S1 C7 1.724(2) .
S2 C17 1.717(3) .
S2 C16 1.718(2) .
O1 C9 1.263(3) .
O1 Mn1 2.1613(17) 3_565
O2 C9 1.255(3) .
O3 C19 1.255(3) .
O4 C19 1.251(3) .
N1 C1 1.322(3) .
N1 C5 1.324(3) .
N1 Mn1 2.271(2) 2_554
N2 C6 1.309(3) .
N2 C8 1.383(3) .
N3 C11 1.340(3) .
N3 C15 1.340(3) .
N3 Mn1 2.2601(19) 2_645
N4 C16 1.314(3) .
N4 C18 1.370(3) .
C1 C2 1.383(3) .
C1 H1 0.9300 .
C2 C3 1.391(3) .
C2 H2 0.9300 .
C3 C4 1.368(3) .
C3 C6 1.469(3) .
C4 C5 1.371(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C7 C8 1.365(3) .
C7 C9 1.476(3) .
C8 C10 1.495(3) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.380(3) .
C11 H11 0.9300 .
C12 C13 1.387(3) .
C12 H12 0.9300 .
C13 C14 1.393(3) .
C13 C16 1.476(3) .
C14 C15 1.371(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C17 C18 1.368(3) .
C17 C19 1.492(3) .
C18 C20 1.493(3) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.018 0.000 0.000 510.8 151.8
2 0.051 0.500 0.500 510.8 152.0
