#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212115.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_7212115
loop_
_publ_author_name
'Bai, Yan'
'Gao, Hui'
'Dang, Dong-Bin'
'Guo, Xiang-Yang'
'An, Bing'
'Shang, Wei-Li'
_publ_section_title
;
 A series of metal--organic frameworks based on polydentate Schiff-base
 ligands derived from benzil dihydrazone: synthesis, crystal structures
 and luminescent properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1422
_journal_paper_doi               10.1039/b919813j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C56 H46 Mn N14 O S2'
_chemical_formula_weight         1050.13
_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                85.775(3)
_cell_angle_beta                 84.341(3)
_cell_angle_gamma                79.168(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4934(14)
_cell_length_b                   10.3652(17)
_cell_length_c                   14.878(2)
_cell_measurement_reflns_used    1090
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.47
_cell_measurement_theta_min      2.37
_cell_volume                     1428.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7330
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             545
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4989
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0704
_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)+(0.0862P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1842
_reflns_number_gt                2857
_reflns_number_total             4989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919813j.txt
_cod_data_source_block           7
_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_sg_symbol_H-M      P-1
_cod_database_code               7212115
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 1.0000 0.5000 0.04388(17) Uani 1 2 d S . .
N1 N 0.1279(2) 0.8570(2) 0.39670(15) 0.0527(7) Uani 1 1 d . . .
N2 N 0.5710(3) 0.7463(2) 0.20851(17) 0.0654(8) Uani 1 1 d . . .
N3 N 0.7019(3) 0.7929(2) 0.19547(17) 0.0633(8) Uani 1 1 d . . .
N4 N 0.7924(2) 0.5157(2) 0.08689(15) 0.0506(7) Uani 1 1 d . . .
N5 N 0.8892(3) 0.4811(2) 0.15467(16) 0.0524(7) Uani 1 1 d . . .
N6 N 1.0436(2) 0.1712(2) 0.39269(15) 0.0504(7) Uani 1 1 d . . .
C1 C 0.2647(3) 0.8611(3) 0.36766(19) 0.0555(9) Uani 1 1 d . . .
H1A H 0.3100 0.9189 0.3942 0.067 Uiso 1 1 calc R . .
C2 C 0.0652(4) 0.7726(3) 0.3578(2) 0.0673(10) Uani 1 1 d . . .
H2A H -0.0303 0.7687 0.3766 0.081 Uiso 1 1 calc R . .
C3 C 0.1343(4) 0.6912(3) 0.2912(2) 0.0798(12) Uani 1 1 d . . .
H3A H 0.0866 0.6334 0.2666 0.096 Uiso 1 1 calc R . .
C4 C 0.2765(4) 0.6973(3) 0.2619(2) 0.0742(11) Uani 1 1 d . . .
H4A H 0.3255 0.6437 0.2172 0.089 Uiso 1 1 calc R . .
C5 C 0.3444(3) 0.7846(3) 0.3002(2) 0.0581(9) Uani 1 1 d . . .
C6 C 0.4900(3) 0.8046(3) 0.2729(2) 0.0638(10) Uani 1 1 d . . .
H6A H 0.5269 0.8634 0.3042 0.077 Uiso 1 1 calc R . .
C7 C 0.7873(3) 0.7432(3) 0.12970(19) 0.0493(8) Uani 1 1 d . . .
C8 C 0.9231(3) 0.7932(3) 0.10651(19) 0.0509(8) Uani 1 1 d . . .
C9 C 0.9424(4) 0.9087(3) 0.1418(2) 0.0728(11) Uani 1 1 d . . .
H9A H 0.8692 0.9553 0.1793 0.087 Uiso 1 1 calc R . .
C10 C 1.0702(4) 0.9540(3) 0.1212(3) 0.0879(13) Uani 1 1 d . . .
H10A H 1.0834 1.0305 0.1456 0.106 Uiso 1 1 calc R . .
C11 C 1.1793(4) 0.8857(3) 0.0640(3) 0.0815(12) Uani 1 1 d . . .
H11A H 1.2650 0.9168 0.0499 0.098 Uiso 1 1 calc R . .
C12 C 1.1604(3) 0.7736(3) 0.0290(2) 0.0674(10) Uani 1 1 d . . .
H12A H 1.2334 0.7280 -0.0091 0.081 Uiso 1 1 calc R . .
C13 C 1.0345(3) 0.7271(3) 0.0494(2) 0.0582(9) Uani 1 1 d . . .
H13A H 1.0231 0.6502 0.0247 0.070 Uiso 1 1 calc R . .
C14 C 0.7503(3) 0.6406(3) 0.07300(18) 0.0454(8) Uani 1 1 d . . .
C15 C 0.6602(3) 0.6866(3) -0.00329(19) 0.0491(8) Uani 1 1 d . . .
C16 C 0.6214(4) 0.8199(3) -0.0270(2) 0.0743(11) Uani 1 1 d . . .
H16A H 0.6511 0.8811 0.0062 0.089 Uiso 1 1 calc R . .
C17 C 0.5398(4) 0.8632(4) -0.0987(3) 0.0923(13) Uani 1 1 d . . .
H17A H 0.5164 0.9528 -0.1139 0.111 Uiso 1 1 calc R . .
C18 C 0.4933(4) 0.7762(4) -0.1471(2) 0.0873(13) Uani 1 1 d . . .
H18A H 0.4366 0.8066 -0.1945 0.105 Uiso 1 1 calc R . .
C19 C 0.5301(3) 0.6405(4) -0.1263(2) 0.0749(11) Uani 1 1 d . . .
H19A H 0.4992 0.5803 -0.1597 0.090 Uiso 1 1 calc R . .
C20 C 0.6139(3) 0.5981(3) -0.0543(2) 0.0610(9) Uani 1 1 d . . .
H20A H 0.6394 0.5084 -0.0400 0.073 Uiso 1 1 calc R . .
C21 C 0.8825(3) 0.3706(3) 0.1949(2) 0.0551(9) Uani 1 1 d . . .
H21A H 0.8124 0.3244 0.1825 0.066 Uiso 1 1 calc R . .
C22 C 0.9866(3) 0.3146(3) 0.26189(19) 0.0471(8) Uani 1 1 d . . .
C23 C 1.1167(3) 0.3552(3) 0.2597(2) 0.0620(9) Uani 1 1 d . . .
H23A H 1.1422 0.4162 0.2150 0.074 Uiso 1 1 calc R . .
C24 C 1.2081(3) 0.3044(3) 0.3243(2) 0.0731(11) Uani 1 1 d . . .
H24A H 1.2974 0.3293 0.3236 0.088 Uiso 1 1 calc R . .
C25 C 1.1660(3) 0.2160(3) 0.3903(2) 0.0600(9) Uani 1 1 d . . .
H25A H 1.2267 0.1859 0.4357 0.072 Uiso 1 1 calc R . .
C26 C 0.9557(3) 0.2213(3) 0.32802(19) 0.0537(8) Uani 1 1 d . . .
H26A H 0.8694 0.1912 0.3280 0.064 Uiso 1 1 calc R . .
N7 N 0.1968(2) 1.0055(2) 0.55869(16) 0.0552(7) Uani 1 1 d . . .
C27 C 0.3081(3) 0.9542(3) 0.58116(19) 0.0499(8) Uani 1 1 d . . .
S1 S 0.46103(11) 0.87841(12) 0.61188(8) 0.1015(4) Uani 1 1 d . . .
O1 O 0.2493(15) 0.4130(12) 0.5846(10) 0.158(5) Uani 0.25 1 d PDU A 1
H1B H 0.2293 0.3886 0.5370 0.237 Uiso 0.25 1 calc PR A 1
C28 C 0.3189(19) 0.5267(16) 0.5660(12) 0.152(6) Uani 0.25 1 d PDU A 1
H28A H 0.2492 0.5948 0.5383 0.183 Uiso 0.25 1 calc PR A 1
H28B H 0.3964 0.5022 0.5194 0.183 Uiso 0.25 1 calc PR A 1
C29 C 0.382(3) 0.593(3) 0.6362(17) 0.245(7) Uani 0.25 1 d PDU A 1
H29A H 0.3676 0.6861 0.6220 0.367 Uiso 0.25 1 calc PR A 1
H29B H 0.4835 0.5586 0.6360 0.367 Uiso 0.25 1 calc PR A 1
H29C H 0.3356 0.5759 0.6950 0.367 Uiso 0.25 1 calc PR A 1
O1' O 0.2271(16) 0.5175(16) 0.5183(9) 0.166(5) Uani 0.25 1 d PDU B 2
H1'A H 0.1841 0.4650 0.4992 0.250 Uiso 0.25 1 calc PR B 2
C28' C 0.3022(18) 0.4576(18) 0.5918(11) 0.136(6) Uani 0.25 1 d PDU B 2
H28C H 0.3624 0.3773 0.5709 0.164 Uiso 0.25 1 calc PR B 2
H28D H 0.2311 0.4313 0.6374 0.164 Uiso 0.25 1 calc PR B 2
C29' C 0.395(2) 0.527(2) 0.6391(14) 0.158(6) Uani 0.25 1 d PDU B 2
H29D H 0.4471 0.4659 0.6815 0.237 Uiso 0.25 1 calc PR B 2
H29E H 0.3365 0.5978 0.6708 0.237 Uiso 0.25 1 calc PR B 2
H29F H 0.4625 0.5609 0.5955 0.237 Uiso 0.25 1 calc PR B 2
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
N7 Mn1 N7 180.0 2_576 .
N7 Mn1 N1 89.37(9) 2_576 2_576
N7 Mn1 N1 90.63(9) . 2_576
N7 Mn1 N1 90.63(9) 2_576 .
N7 Mn1 N1 89.37(9) . .
N1 Mn1 N1 180.0 2_576 .
N7 Mn1 N6 90.49(8) 2_576 2_666
N7 Mn1 N6 89.51(8) . 2_666
N1 Mn1 N6 86.50(8) 2_576 2_666
N1 Mn1 N6 93.50(8) . 2_666
N7 Mn1 N6 89.51(8) 2_576 1_465
N7 Mn1 N6 90.49(8) . 1_465
N1 Mn1 N6 93.50(8) 2_576 1_465
N1 Mn1 N6 86.50(8) . 1_465
N6 Mn1 N6 180.00 2_666 1_465
C1 N1 C2 116.6(3) . .
C1 N1 Mn1 121.7(2) . .
C2 N1 Mn1 121.45(19) . .
C6 N2 N3 110.1(3) . .
C7 N3 N2 114.2(3) . .
C14 N4 N5 114.2(2) . .
C21 N5 N4 113.4(2) . .
C25 N6 C26 116.4(2) . .
C25 N6 Mn1 119.41(18) . 1_645
C26 N6 Mn1 123.96(18) . 1_645
N1 C1 C5 124.5(3) . .
N1 C1 H1A 117.7 . .
C5 C1 H1A 117.7 . .
N1 C2 C3 123.7(3) . .
N1 C2 H2A 118.1 . .
C3 C2 H2A 118.1 . .
C2 C3 C4 118.6(3) . .
C2 C3 H3A 120.7 . .
C4 C3 H3A 120.7 . .
C3 C4 C5 119.1(3) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C1 117.3(3) . .
C4 C5 C6 124.5(3) . .
C1 C5 C6 118.1(3) . .
N2 C6 C5 124.1(3) . .
N2 C6 H6A 117.9 . .
C5 C6 H6A 117.9 . .
N3 C7 C8 118.1(3) . .
N3 C7 C14 122.3(3) . .
C8 C7 C14 119.5(2) . .
C9 C8 C13 118.3(3) . .
C9 C8 C7 120.2(3) . .
C13 C8 C7 121.6(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 H9A 120.0 . .
C8 C9 H9A 120.0 . .
C9 C10 C11 120.3(3) . .
C9 C10 H10A 119.9 . .
C11 C10 H10A 119.9 . .
C12 C11 C10 119.8(3) . .
C12 C11 H11A 120.1 . .
C10 C11 H11A 120.1 . .
C11 C12 C13 120.5(3) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C12 C13 C8 121.1(3) . .
C12 C13 H13A 119.5 . .
C8 C13 H13A 119.5 . .
N4 C14 C15 117.9(3) . .
N4 C14 C7 124.0(2) . .
C15 C14 C7 118.1(2) . .
C20 C15 C16 117.7(3) . .
C20 C15 C14 121.3(2) . .
C16 C15 C14 120.9(3) . .
C17 C16 C15 121.3(3) . .
C17 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C18 C17 C16 120.5(3) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C17 C18 C19 120.5(3) . .
C17 C18 H18A 119.7 . .
C19 C18 H18A 119.7 . .
C20 C19 C18 118.3(3) . .
C20 C19 H19A 120.8 . .
C18 C19 H19A 120.8 . .
C15 C20 C19 121.7(3) . .
C15 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
N5 C21 C22 120.0(3) . .
N5 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C26 118.2(3) . .
C23 C22 C21 120.6(2) . .
C26 C22 C21 121.2(3) . .
C24 C23 C22 119.0(3) . .
C24 C23 H23A 120.5 . .
C22 C23 H23A 120.5 . .
C23 C24 C25 119.0(3) . .
C23 C24 H24A 120.5 . .
C25 C24 H24A 120.5 . .
N6 C25 C24 123.6(3) . .
N6 C25 H25A 118.2 . .
C24 C25 H25A 118.2 . .
N6 C26 C22 123.7(3) . .
N6 C26 H26A 118.2 . .
C22 C26 H26A 118.2 . .
C27 N7 Mn1 151.0(2) . .
N7 C27 S1 178.1(3) . .
C28 O1 H1B 109.5 . .
O1 C28 C29 124.9(16) . .
O1 C28 H28A 106.1 . .
C29 C28 H28A 106.1 . .
O1 C28 H28B 106.1 . .
C29 C28 H28B 106.1 . .
H28A C28 H28B 106.3 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28' O1' H1'A 109.5 . .
O1' C28' C29' 122.3(16) . .
O1' C28' H28C 106.8 . .
C29' C28' H28C 106.8 . .
O1' C28' H28D 106.8 . .
C29' C28' H28D 106.8 . .
H28C C28' H28D 106.6 . .
C28' C29' H29D 109.5 . .
C28' C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C28' C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N7 2.151(2) 2_576
Mn1 N7 2.151(2) .
Mn1 N1 2.308(2) 2_576
Mn1 N1 2.308(2) .
Mn1 N6 2.366(2) 2_666
Mn1 N6 2.366(2) 1_465
N1 C1 1.335(4) .
N1 C2 1.339(4) .
N2 C6 1.280(4) .
N2 N3 1.407(4) .
N3 C7 1.281(3) .
N4 C14 1.289(3) .
N4 N5 1.413(3) .
N5 C21 1.261(3) .
N6 C25 1.327(4) .
N6 C26 1.346(3) .
N6 Mn1 2.366(2) 1_645
C1 C5 1.396(4) .
C1 H1A 0.9300 .
C2 C3 1.382(5) .
C2 H2A 0.9300 .
C3 C4 1.388(5) .
C3 H3A 0.9300 .
C4 C5 1.389(5) .
C4 H4A 0.9300 .
C5 C6 1.450(4) .
C6 H6A 0.9300 .
C7 C8 1.478(4) .
C7 C14 1.515(4) .
C8 C9 1.392(4) .
C8 C13 1.395(4) .
C9 C10 1.380(5) .
C9 H9A 0.9300 .
C10 C11 1.392(5) .
C10 H10A 0.9300 .
C11 C12 1.356(5) .
C11 H11A 0.9300 .
C12 C13 1.370(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.485(4) .
C15 C20 1.389(4) .
C15 C16 1.390(4) .
C16 C17 1.379(5) .
C16 H16A 0.9300 .
C17 C18 1.354(6) .
C17 H17A 0.9300 .
C18 C19 1.403(5) .
C18 H18A 0.9300 .
C19 C20 1.393(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.483(4) .
C21 H21A 0.9300 .
C22 C23 1.374(4) .
C22 C26 1.378(4) .
C23 C24 1.369(4) .
C23 H23A 0.9300 .
C24 C25 1.375(4) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
N7 C27 1.159(3) .
C27 S1 1.607(3) .
O1 C28 1.453(15) .
O1 H1B 0.8200 .
C28 C29 1.520(17) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
O1' C28' 1.406(15) .
O1' H1'A 0.8200 .
C28' C29' 1.492(17) .
C28' H28C 0.9700 .
C28' H28D 0.9700 .
C29' H29D 0.9600 .
C29' H29E 0.9600 .
C29' H29F 0.9600 .
