#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:51:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212114.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_7212114
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_moiety         'C52 H40 Cl2 Fe N12, C2 H3 N'
_chemical_formula_sum            'C54 H43 Cl2 Fe N13'
_chemical_formula_weight         1000.76
_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                92.912(2)
_cell_angle_beta                 92.474(2)
_cell_angle_gamma                104.149(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5305(8)
_cell_length_b                   10.6074(10)
_cell_length_c                   14.4874(13)
_cell_measurement_reflns_used    642
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.03
_cell_measurement_theta_min      2.47
_cell_volume                     1267.4(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.1457
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6856
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.454
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0698
_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)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2287
_reflns_number_total             4673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919813j.txt
_cod_data_source_block           6
_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               7212114
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
Fe1 Fe -0.5000 -0.5000 -0.5000 0.03405(16) Uani 1 2 d S . .
Cl1 Cl -0.75455(8) -0.54110(6) -0.59256(4) 0.0475(2) Uani 1 1 d . . .
N1 N -0.5842(2) -0.34649(18) -0.40789(13) 0.0379(6) Uani 1 1 d . . .
N2 N -0.4162(2) -0.01774(18) -0.16282(13) 0.0387(7) Uani 1 1 d . . .
N3 N -0.3047(2) 0.01856(18) -0.08523(13) 0.0358(6) Uani 1 1 d . . .
N4 N -0.2149(2) 0.28756(19) -0.19987(13) 0.0418(7) Uani 1 1 d . . .
N5 N -0.0771(3) 0.23827(19) -0.21446(14) 0.0441(7) Uani 1 1 d . . .
N6 N 0.3792(2) 0.35524(18) -0.40321(13) 0.0395(7) Uani 1 1 d . . .
C1 C -0.4966(3) -0.2922(2) -0.33014(17) 0.0441(9) Uani 1 1 d . . .
H1A H -0.4054 -0.3211 -0.3135 0.053 Uiso 1 1 calc R . .
C2 C -0.7202(3) -0.3081(2) -0.42461(18) 0.0508(9) Uani 1 1 d . . .
H2A H -0.7846 -0.3443 -0.4774 0.061 Uiso 1 1 calc R . .
C3 C -0.7711(4) -0.2197(3) -0.36974(19) 0.0614(10) Uani 1 1 d . . .
H3A H -0.8690 -0.1993 -0.3840 0.074 Uiso 1 1 calc R . .
C4 C -0.6766(3) -0.1615(2) -0.29368(18) 0.0512(9) Uani 1 1 d . . .
H4A H -0.7081 -0.0995 -0.2561 0.061 Uiso 1 1 calc R . .
C5 C -0.5341(3) -0.1956(2) -0.27316(17) 0.0390(8) Uani 1 1 d . . .
C6 C -0.4238(3) -0.1331(2) -0.19387(16) 0.0439(9) Uani 1 1 d . . .
H6A H -0.3578 -0.1798 -0.1657 0.053 Uiso 1 1 calc R . .
C7 C -0.2528(3) 0.1415(2) -0.06935(15) 0.0306(7) Uani 1 1 d . . .
C8 C -0.1474(3) 0.1900(2) 0.01557(16) 0.0334(7) Uani 1 1 d . . .
C9 C -0.1004(3) 0.3220(2) 0.04172(18) 0.0483(9) Uani 1 1 d . . .
H9A H -0.1322 0.3809 0.0042 0.058 Uiso 1 1 calc R . .
C10 C -0.0067(3) 0.3676(3) 0.12289(18) 0.0587(10) Uani 1 1 d . . .
H10A H 0.0248 0.4564 0.1396 0.070 Uiso 1 1 calc R . .
C11 C 0.0391(3) 0.2795(3) 0.17835(19) 0.0588(10) Uani 1 1 d . . .
H11A H 0.1000 0.3094 0.2334 0.071 Uiso 1 1 calc R . .
C12 C -0.0042(3) 0.1472(3) 0.15336(18) 0.0545(10) Uani 1 1 d . . .
H12A H 0.0291 0.0884 0.1904 0.065 Uiso 1 1 calc R . .
C13 C -0.0975(3) 0.1046(3) 0.07258(16) 0.0437(9) Uani 1 1 d . . .
H13A H -0.1280 0.0158 0.0558 0.052 Uiso 1 1 calc R . .
C14 C -0.2961(3) 0.2407(2) -0.13073(16) 0.0317(7) Uani 1 1 d . . .
C15 C -0.4344(3) 0.2940(2) -0.10761(16) 0.0334(8) Uani 1 1 d . . .
C16 C -0.5516(3) 0.2298(2) -0.05198(17) 0.0395(8) Uani 1 1 d . . .
H16A H -0.5411 0.1534 -0.0266 0.047 Uiso 1 1 calc R . .
C17 C -0.6851(3) 0.2783(2) -0.03348(18) 0.0505(9) Uani 1 1 d . . .
H17A H -0.7640 0.2341 0.0036 0.061 Uiso 1 1 calc R . .
C18 C -0.6995(3) 0.3910(3) -0.07015(18) 0.0533(9) Uani 1 1 d . . .
H18A H -0.7887 0.4233 -0.0575 0.064 Uiso 1 1 calc R . .
C19 C -0.5850(3) 0.4577(2) -0.12540(19) 0.0546(10) Uani 1 1 d . . .
H19A H -0.5970 0.5343 -0.1501 0.065 Uiso 1 1 calc R . .
C20 C -0.4522(3) 0.4106(2) -0.14409(18) 0.0467(9) Uani 1 1 d . . .
H20A H -0.3738 0.4560 -0.1810 0.056 Uiso 1 1 calc R . .
C21 C -0.0001(3) 0.2974(2) -0.27994(17) 0.0444(9) Uani 1 1 d . . .
H21A H -0.0449 0.3568 -0.3101 0.053 Uiso 1 1 calc R . .
C22 C 0.1530(3) 0.2776(2) -0.31014(16) 0.0373(8) Uani 1 1 d . . .
C23 C 0.2273(3) 0.1854(2) -0.27532(17) 0.0461(9) Uani 1 1 d . . .
H23A H 0.1765 0.1280 -0.2331 0.055 Uiso 1 1 calc R . .
C24 C 0.3772(3) 0.1808(2) -0.30454(17) 0.0443(9) Uani 1 1 d . . .
H24A H 0.4294 0.1201 -0.2824 0.053 Uiso 1 1 calc R . .
C25 C 0.4482(3) 0.2668(2) -0.36655(17) 0.0466(9) Uani 1 1 d . . .
H25A H 0.5507 0.2640 -0.3845 0.056 Uiso 1 1 calc R . .
C26 C 0.2309(3) 0.3568(2) -0.37416(16) 0.0408(8) Uani 1 1 d . . .
H26A H 0.1787 0.4156 -0.3994 0.049 Uiso 1 1 calc R . .
N7 N 0.8813(7) -0.1455(6) -0.4535(5) 0.052(3) Uani 0.25 1 d PD A 1
C27 C 0.8200(7) -0.0592(6) -0.4356(8) 0.054(3) Uani 0.25 1 d PDU A 1
C28 C 0.7096(5) 0.0141(4) -0.4266(4) 0.075(2) Uani 0.50 1 d PD A 1
H28A H 0.7293 0.0810 -0.4699 0.113 Uiso 0.50 1 calc PR A 1
H28B H 0.7197 0.0534 -0.3648 0.113 Uiso 0.50 1 calc PR A 1
H28C H 0.6023 -0.0405 -0.4389 0.113 Uiso 0.50 1 calc PR A 1
N7' N 0.8757(8) -0.1326(5) -0.3908(6) 0.062(3) Uani 0.25 1 d PDU B 2
C27' C 0.8407(8) -0.0323(6) -0.3992(9) 0.081(4) Uani 0.25 1 d PDU 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'
Fe Fe 0.3463 0.8444 '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
N6 Fe1 N6 180.00 1_445 2_554
N6 Fe1 N1 86.20(7) 1_445 .
N6 Fe1 N1 93.80(7) 2_554 .
N6 Fe1 N1 93.80(7) 1_445 2_444
N6 Fe1 N1 86.20(7) 2_554 2_444
N1 Fe1 N1 180.00 . 2_444
N6 Fe1 Cl1 91.06(5) 1_445 2_444
N6 Fe1 Cl1 88.94(5) 2_554 2_444
N1 Fe1 Cl1 90.73(5) . 2_444
N1 Fe1 Cl1 89.27(5) 2_444 2_444
N6 Fe1 Cl1 88.94(5) 1_445 .
N6 Fe1 Cl1 91.06(5) 2_554 .
N1 Fe1 Cl1 89.27(5) . .
N1 Fe1 Cl1 90.73(5) 2_444 .
Cl1 Fe1 Cl1 180.0 2_444 .
C2 N1 C1 115.3(2) . .
C2 N1 Fe1 124.54(15) . .
C1 N1 Fe1 120.13(17) . .
C6 N2 N3 111.2(2) . .
C7 N3 N2 113.76(19) . .
C14 N4 N5 114.1(2) . .
C21 N5 N4 108.7(2) . .
C25 N6 C26 115.8(2) . .
C25 N6 Fe1 123.72(17) . 1_665
C26 N6 Fe1 120.38(16) . 1_665
N1 C1 C5 123.9(3) . .
N1 C1 H1A 118.0 . .
C5 C1 H1A 118.0 . .
N1 C2 C3 124.6(2) . .
N1 C2 H2A 117.7 . .
C3 C2 H2A 117.7 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3A 120.5 . .
C4 C3 H3A 120.5 . .
C3 C4 C5 119.2(3) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C1 117.7(2) . .
C4 C5 C6 121.9(2) . .
C1 C5 C6 120.4(2) . .
N2 C6 C5 122.0(2) . .
N2 C6 H6A 119.0 . .
C5 C6 H6A 119.0 . .
N3 C7 C8 118.0(2) . .
N3 C7 C14 123.8(2) . .
C8 C7 C14 118.08(19) . .
C13 C8 C9 118.1(2) . .
C13 C8 C7 121.0(2) . .
C9 C8 C7 120.9(2) . .
C8 C9 C10 121.2(2) . .
C8 C9 H9A 119.4 . .
C10 C9 H9A 119.4 . .
C11 C10 C9 119.1(2) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 121.0(2) . .
C10 C11 H11A 119.5 . .
C12 C11 H11A 119.5 . .
C13 C12 C11 118.6(3) . .
C13 C12 H12A 120.7 . .
C11 C12 H12A 120.7 . .
C12 C13 C8 122.0(2) . .
C12 C13 H13A 119.0 . .
C8 C13 H13A 119.0 . .
N4 C14 C15 117.0(2) . .
N4 C14 C7 124.6(2) . .
C15 C14 C7 118.3(2) . .
C16 C15 C20 118.4(2) . .
C16 C15 C14 121.2(2) . .
C20 C15 C14 120.4(2) . .
C15 C16 C17 120.8(2) . .
C15 C16 H16A 119.6 . .
C17 C16 H16A 119.6 . .
C18 C17 C16 119.5(3) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C19 121.4(3) . .
C17 C18 H18A 119.3 . .
C19 C18 H18A 119.3 . .
C18 C19 C20 119.6(3) . .
C18 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C19 C20 C15 120.4(2) . .
C19 C20 H20A 119.8 . .
C15 C20 H20A 119.8 . .
N5 C21 C22 124.1(3) . .
N5 C21 H21A 118.0 . .
C22 C21 H21A 118.0 . .
C26 C22 C23 118.1(3) . .
C26 C22 C21 118.1(2) . .
C23 C22 C21 123.8(2) . .
C24 C23 C22 118.8(2) . .
C24 C23 H23A 120.6 . .
C22 C23 H23A 120.6 . .
C25 C24 C23 119.0(3) . .
C25 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
N6 C25 C24 124.1(3) . .
N6 C25 H25A 118.0 . .
C24 C25 H25A 118.0 . .
N6 C26 C22 124.2(2) . .
N6 C26 H26A 117.9 . .
C22 C26 H26A 117.9 . .
N7 C27 C28 162.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N6 2.2262(19) 1_445
Fe1 N6 2.2262(19) 2_554
Fe1 N1 2.320(2) .
Fe1 N1 2.320(2) 2_444
Fe1 Cl1 2.4351(7) 2_444
Fe1 Cl1 2.4351(7) .
N1 C2 1.337(3) .
N1 C1 1.345(3) .
N2 C6 1.268(3) .
N2 N3 1.414(2) .
N3 C7 1.276(3) .
N4 C14 1.293(3) .
N4 N5 1.418(3) .
N5 C21 1.280(3) .
N6 C25 1.342(3) .
N6 C26 1.354(3) .
N6 Fe1 2.2262(19) 1_665
C1 C5 1.390(3) .
C1 H1A 0.9300 .
C2 C3 1.361(4) .
C2 H2A 0.9300 .
C3 C4 1.362(3) .
C3 H3A 0.9300 .
C4 C5 1.375(4) .
C4 H4A 0.9300 .
C5 C6 1.473(3) .
C6 H6A 0.9300 .
C7 C8 1.484(3) .
C7 C14 1.514(3) .
C8 C13 1.385(3) .
C8 C9 1.386(3) .
C9 C10 1.389(3) .
C9 H9A 0.9300 .
C10 C11 1.378(4) .
C10 H10A 0.9300 .
C11 C12 1.386(4) .
C11 H11A 0.9300 .
C12 C13 1.378(3) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.471(4) .
C15 C16 1.380(3) .
C15 C20 1.408(3) .
C16 C17 1.389(4) .
C16 H16A 0.9300 .
C17 C18 1.363(4) .
C17 H17A 0.9300 .
C18 C19 1.372(4) .
C18 H18A 0.9300 .
C19 C20 1.377(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.455(4) .
C21 H21A 0.9300 .
C22 C26 1.367(3) .
C22 C23 1.392(4) .
C23 C24 1.375(4) .
C23 H23A 0.9300 .
C24 C25 1.366(3) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
N7 C27 1.183(7) .
C27 C28 1.366(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
N7' C27' 1.184(7) .
