#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215399.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_7215399
loop_
_publ_author_name
'Fu, Ruibiao'
'Hu, Shengmin'
'Wu, Xintao'
_publ_section_title
;
 New luminescent complexes for recognition and reversible sensing small
 molecules
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6007
_journal_paper_doi               10.1039/c1ce05382e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C40 H30 Mn N2 O7 S2'
_chemical_formula_weight         769.72
_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                93.155(3)
_cell_angle_beta                 96.372(3)
_cell_angle_gamma                102.207(6)
_cell_formula_units_Z            2
_cell_length_a                   10.842(3)
_cell_length_b                   11.194(3)
_cell_length_c                   14.953(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.2277
_cell_volume                     1757.0(9)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13289
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.3600
_exptl_crystal_size_mid          0.3100
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7816
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0417
_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)+(0.0766P)²+0.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                6314
_reflns_number_total             7816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05382e.txt
_cod_data_source_block           f1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215399
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 0.73016(3) 0.12730(2) -0.012156(18) 0.03346(10) Uani 1 1 d .
S1 S 0.50575(4) -0.11236(4) -0.11548(3) 0.03284(12) Uani 1 1 d .
S2 S -0.10382(4) 1.04606(4) -0.17632(3) 0.03582(13) Uani 1 1 d .
O1 O 0.56815(13) 0.01721(11) -0.09696(9) 0.0375(3) Uani 1 1 d .
O2 O 0.36899(13) -0.13035(14) -0.11113(9) 0.0452(3) Uani 1 1 d .
O3 O 0.56594(15) -0.19150(13) -0.06122(10) 0.0485(4) Uani 1 1 d .
O4 O -0.15689(14) 1.13689(13) -0.12795(10) 0.0470(3) Uani 1 1 d .
O5 O 0.03454(12) 1.07759(14) -0.16402(10) 0.0455(3) Uani 1 1 d .
O6 O -0.15605(14) 0.92181(13) -0.15750(10) 0.0488(4) Uani 1 1 d .
O7W O 0.8036(2) -0.02406(18) 0.03163(15) 0.0819(7) Uani 1 1 d D
H1 H 0.861(3) -0.036(3) 0.0766(18) 0.099(11) Uiso 1 1 d D
H2 H 0.791(5) -0.085(3) -0.010(3) 0.18(2) Uiso 1 1 d D
N1 N 0.66398(16) 0.29468(14) -0.05383(11) 0.0390(4) Uani 1 1 d .
N2 N 0.87499(15) 0.28648(17) 0.06038(11) 0.0440(4) Uani 1 1 d .
C1 C 0.5608(2) 0.2970(2) -0.10968(15) 0.0499(5) Uani 1 1 d .
H1A H 0.5152 0.2238 -0.1404 0.060 Uiso 1 1 calc R
C2 C 0.5171(3) 0.4036(2) -0.12483(17) 0.0646(7) Uani 1 1 d .
H2A H 0.4441 0.4012 -0.1646 0.077 Uiso 1 1 calc R
C3 C 0.5830(3) 0.5107(2) -0.08054(19) 0.0680(8) Uani 1 1 d .
H3A H 0.5548 0.5825 -0.0893 0.082 Uiso 1 1 calc R
C4 C 0.6936(3) 0.51364(19) -0.02151(18) 0.0612(7) Uani 1 1 d .
C5 C 0.7695(4) 0.6222(2) 0.0267(2) 0.0826(10) Uani 1 1 d .
H5A H 0.7447 0.6962 0.0200 0.099 Uiso 1 1 calc R
C6 C 0.8740(4) 0.6212(2) 0.0808(2) 0.0826(11) Uani 1 1 d .
H6B H 0.9214 0.6946 0.1104 0.099 Uiso 1 1 calc R
C7 C 0.9174(3) 0.5078(3) 0.09565(17) 0.0698(8) Uani 1 1 d .
C8 C 1.0274(3) 0.4997(3) 0.1500(2) 0.0891(12) Uani 1 1 d .
H8A H 1.0790 0.5704 0.1806 0.107 Uiso 1 1 calc R
C9 C 1.0609(3) 0.3903(4) 0.15921(18) 0.0817(10) Uani 1 1 d .
H9A H 1.1352 0.3859 0.1952 0.098 Uiso 1 1 calc R
C10 C 0.9808(2) 0.2830(3) 0.11311(16) 0.0630(7) Uani 1 1 d .
H10A H 1.0030 0.2079 0.1200 0.076 Uiso 1 1 calc R
C11 C 0.8434(2) 0.39716(19) 0.05043(14) 0.0482(5) Uani 1 1 d .
C12 C 0.7314(2) 0.40165(17) -0.00916(14) 0.0436(5) Uani 1 1 d .
C13 C 0.52283(17) -0.15034(16) -0.22980(12) 0.0332(4) Uani 1 1 d .
C14 C 0.58607(19) -0.24341(18) -0.24658(14) 0.0425(4) Uani 1 1 d .
H14A H 0.6135 -0.2855 -0.1990 0.051 Uiso 1 1 calc R
C15 C 0.6088(2) -0.2743(2) -0.33292(16) 0.0505(5) Uani 1 1 d .
H15A H 0.6504 -0.3373 -0.3436 0.061 Uiso 1 1 calc R
C16 C 0.5694(2) -0.2112(2) -0.40303(15) 0.0535(5) Uani 1 1 d .
H16A H 0.5852 -0.2310 -0.4613 0.064 Uiso 1 1 calc R
C17 C 0.5063(2) -0.1183(2) -0.38696(14) 0.0460(5) Uani 1 1 d .
H17A H 0.4797 -0.0770 -0.4352 0.055 Uiso 1 1 calc R
C18 C 0.48130(17) -0.08467(17) -0.30046(12) 0.0353(4) Uani 1 1 d .
C19 C 0.41405(18) 0.01499(17) -0.28743(13) 0.0382(4) Uani 1 1 d .
H19A H 0.3594 0.0097 -0.2433 0.046 Uiso 1 1 calc R
C20 C 0.42769(19) 0.11268(19) -0.33592(14) 0.0422(4) Uani 1 1 d .
H20A H 0.4886 0.1193 -0.3756 0.051 Uiso 1 1 calc R
C21 C 0.35669(19) 0.21071(18) -0.33325(13) 0.0399(4) Uani 1 1 d .
C22 C 0.2344(2) 0.1928(2) -0.30813(16) 0.0482(5) Uani 1 1 d .
H22A H 0.1971 0.1172 -0.2892 0.058 Uiso 1 1 calc R
C23 C 0.1679(2) 0.2844(2) -0.31079(16) 0.0496(5) Uani 1 1 d .
H23A H 0.0859 0.2691 -0.2946 0.060 Uiso 1 1 calc R
C24 C 0.3440(2) 0.41940(19) -0.36009(15) 0.0461(5) Uani 1 1 d .
H24A H 0.3827 0.4961 -0.3763 0.055 Uiso 1 1 calc R
C25 C 0.4101(2) 0.3266(2) -0.35915(15) 0.0453(5) Uani 1 1 d .
H25A H 0.4916 0.3414 -0.3761 0.054 Uiso 1 1 calc R
C26 C 0.2205(2) 0.40040(18) -0.33726(14) 0.0421(4) Uani 1 1 d .
C27 C 0.14704(19) 0.49781(19) -0.34355(14) 0.0430(4) Uani 1 1 d .
C28 C 0.0209(2) 0.4714(2) -0.38294(15) 0.0483(5) Uani 1 1 d .
H28A H -0.0200 0.3903 -0.4000 0.058 Uiso 1 1 calc R
C29 C -0.0449(2) 0.5628(2) -0.39721(15) 0.0482(5) Uani 1 1 d .
H29A H -0.1279 0.5425 -0.4261 0.058 Uiso 1 1 calc R
C30 C 0.1360(2) 0.71142(19) -0.32595(16) 0.0482(5) Uani 1 1 d .
H30A H 0.1750 0.7918 -0.3050 0.058 Uiso 1 1 calc R
C31 C 0.2024(2) 0.6204(2) -0.31412(16) 0.0491(5) Uani 1 1 d .
H31A H 0.2858 0.6406 -0.2860 0.059 Uiso 1 1 calc R
C32 C 0.0106(2) 0.68516(19) -0.36911(14) 0.0431(4) Uani 1 1 d .
C33 C -0.0608(2) 0.7810(2) -0.38707(15) 0.0463(5) Uani 1 1 d .
H33A H -0.1228 0.7662 -0.4370 0.056 Uiso 1 1 calc R
C34 C -0.04412(19) 0.88779(19) -0.33761(14) 0.0426(4) Uani 1 1 d .
H34A H 0.0151 0.9019 -0.2861 0.051 Uiso 1 1 calc R
C35 C -0.11334(17) 0.98427(18) -0.35949(14) 0.0391(4) Uani 1 1 d .
C36 C -0.1464(2) 1.0045(2) -0.44986(15) 0.0514(5) Uani 1 1 d .
H36A H -0.1261 0.9547 -0.4953 0.062 Uiso 1 1 calc R
C37 C -0.2081(2) 1.0958(2) -0.47308(17) 0.0578(6) Uani 1 1 d .
H37A H -0.2277 1.1079 -0.5336 0.069 Uiso 1 1 calc R
C38 C -0.2410(2) 1.1697(2) -0.40667(18) 0.0570(6) Uani 1 1 d .
H38A H -0.2832 1.2311 -0.4226 0.068 Uiso 1 1 calc R
C39 C -0.21126(19) 1.1524(2) -0.31618(16) 0.0474(5) Uani 1 1 d .
H39A H -0.2339 1.2016 -0.2714 0.057 Uiso 1 1 calc R
C40 C -0.14729(17) 1.06086(17) -0.29295(13) 0.0367(4) Uani 1 1 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'
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
O7W Mn1 O1 94.99(7) . .
O7W Mn1 O4 90.25(9) . 1_645
O1 Mn1 O4 90.05(6) . 1_645
O7W Mn1 O2 90.15(9) . 2_655
O1 Mn1 O2 95.05(6) . 2_655
O4 Mn1 O2 174.84(5) 1_645 2_655
O7W Mn1 N1 176.37(7) . .
O1 Mn1 N1 88.61(6) . .
O4 Mn1 N1 89.29(6) 1_645 .
O2 Mn1 N1 89.99(6) 2_655 .
O7W Mn1 N2 101.71(8) . .
O1 Mn1 N2 163.28(6) . .
O4 Mn1 N2 89.35(6) 1_645 .
O2 Mn1 N2 85.53(6) 2_655 .
N1 Mn1 N2 74.68(7) . .
O3 S1 O1 113.04(9) . .
O3 S1 O2 113.66(9) . .
O1 S1 O2 110.67(9) . .
O3 S1 C13 107.11(9) . .
O1 S1 C13 105.51(8) . .
O2 S1 C13 106.20(8) . .
O6 S2 O5 113.36(9) . .
O6 S2 O4 113.11(9) . .
O5 S2 O4 111.58(9) . .
O6 S2 C40 108.24(9) . .
O5 S2 C40 104.62(8) . .
O4 S2 C40 105.16(9) . .
S1 O1 Mn1 138.13(8) . .
S1 O2 Mn1 127.75(8) . 2_655
S2 O4 Mn1 132.81(9) . 1_465
C1 N1 C12 118.50(18) . .
C1 N1 Mn1 126.45(14) . .
C12 N1 Mn1 114.69(14) . .
C10 N2 C11 118.6(2) . .
C10 N2 Mn1 127.60(18) . .
C11 N2 Mn1 113.73(14) . .
N1 C1 C2 123.5(2) . .
C3 C2 C1 118.6(3) . .
C2 C3 C4 120.3(2) . .
C3 C4 C12 117.8(2) . .
C3 C4 C5 124.0(3) . .
C12 C4 C5 118.3(3) . .
C6 C5 C4 122.0(3) . .
C5 C6 C7 121.9(2) . .
C8 C7 C11 116.7(3) . .
C8 C7 C6 125.2(3) . .
C11 C7 C6 118.1(3) . .
C9 C8 C7 121.1(3) . .
C8 C9 C10 118.9(3) . .
N2 C10 C9 122.0(3) . .
N2 C11 C7 122.6(3) . .
N2 C11 C12 118.66(17) . .
C7 C11 C12 118.7(2) . .
N1 C12 C4 121.3(2) . .
N1 C12 C11 117.58(19) . .
C4 C12 C11 121.1(2) . .
C14 C13 C18 120.70(18) . .
C14 C13 S1 117.30(15) . .
C18 C13 S1 121.90(14) . .
C15 C14 C13 120.85(19) . .
C16 C15 C14 119.5(2) . .
C15 C16 C17 120.0(2) . .
C16 C17 C18 122.1(2) . .
C17 C18 C13 116.81(18) . .
C17 C18 C19 119.67(17) . .
C13 C18 C19 123.52(17) . .
C20 C19 C18 123.15(18) . .
C19 C20 C21 126.94(19) . .
C22 C21 C25 117.39(19) . .
C22 C21 C20 122.67(18) . .
C25 C21 C20 119.91(18) . .
C23 C22 C21 121.29(19) . .
C22 C23 C26 121.55(19) . .
C25 C24 C26 121.31(18) . .
C24 C25 C21 121.24(19) . .
C24 C26 C23 117.19(19) . .
C24 C26 C27 121.22(18) . .
C23 C26 C27 121.56(18) . .
C28 C27 C31 117.28(19) . .
C28 C27 C26 120.80(19) . .
C31 C27 C26 121.86(19) . .
C29 C28 C27 121.4(2) . .
C28 C29 C32 121.3(2) . .
C31 C30 C32 121.1(2) . .
C30 C31 C27 121.4(2) . .
C29 C32 C30 117.34(19) . .
C29 C32 C33 120.1(2) . .
C30 C32 C33 122.55(19) . .
C34 C33 C32 125.5(2) . .
C33 C34 C35 124.2(2) . .
C36 C35 C40 117.14(19) . .
C36 C35 C34 120.03(19) . .
C40 C35 C34 122.82(18) . .
C37 C36 C35 121.8(2) . .
C36 C37 C38 120.1(2) . .
C37 C38 C39 120.1(2) . .
C38 C39 C40 119.6(2) . .
C39 C40 C35 121.23(19) . .
C39 C40 S2 118.37(16) . .
C35 C40 S2 120.36(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O7W 2.1239(18) .
Mn1 O1 2.1517(13) .
Mn1 O4 2.2237(15) 1_645
Mn1 O2 2.2369(14) 2_655
Mn1 N1 2.2387(17) .
Mn1 N2 2.2457(17) .
S1 O3 1.4404(15) .
S1 O1 1.4620(14) .
S1 O2 1.4628(15) .
S1 C13 1.7779(19) .
S2 O6 1.4421(15) .
S2 O5 1.4548(14) .
S2 O4 1.4651(15) .
S2 C40 1.781(2) .
O2 Mn1 2.2369(14) 2_655
O4 Mn1 2.2237(15) 1_465
N1 C1 1.325(3) .
N1 C12 1.359(3) .
N2 C10 1.327(3) .
N2 C11 1.365(3) .
C1 C2 1.395(3) .
C2 C3 1.353(4) .
C3 C4 1.401(4) .
C4 C12 1.414(3) .
C4 C5 1.423(4) .
C5 C6 1.319(5) .
C6 C7 1.464(5) .
C7 C8 1.389(5) .
C7 C11 1.415(3) .
C8 C9 1.359(5) .
C9 C10 1.416(4) .
C11 C12 1.436(3) .
C13 C14 1.389(3) .
C13 C18 1.407(3) .
C14 C15 1.380(3) .
C15 C16 1.374(3) .
C16 C17 1.385(3) .
C17 C18 1.398(3) .
C18 C19 1.472(3) .
C19 C20 1.336(3) .
C20 C21 1.469(3) .
C21 C22 1.395(3) .
C21 C25 1.398(3) .
C22 C23 1.373(3) .
C23 C26 1.401(3) .
C24 C25 1.381(3) .
C24 C26 1.394(3) .
C26 C27 1.482(3) .
C27 C28 1.392(3) .
C27 C31 1.402(3) .
C28 C29 1.378(3) .
C29 C32 1.395(3) .
C30 C31 1.374(3) .
C30 C32 1.402(3) .
C32 C33 1.470(3) .
C33 C34 1.338(3) .
C34 C35 1.471(3) .
C35 C36 1.402(3) .
C35 C40 1.408(3) .
C36 C37 1.375(3) .
C37 C38 1.383(4) .
C38 C39 1.390(3) .
C39 C40 1.392(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7W H1 O5 0.897(18) 1.782(18) 2.676(2) 174(3) 2_665
