#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:33:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340302.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_4340302
loop_
_publ_author_name
'Goswami, Soumyabrata'
'Jena, Himanshu Sekhar'
'Konar, Sanjit'
_publ_section_title
;
 Study of Heterogeneous Catalysis by Iron-Squarate based 3D Metal Organic
 Framework for the Transformation of Tetrazines to Oxadiazole derivatives.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7071
_journal_page_last               7073
_journal_paper_doi               10.1021/ic5003258
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C24 H18 Fe N8 O4, 2(Cl O4)'
_chemical_formula_sum            'C24 H18 Cl2 Fe N8 O12'
_chemical_formula_weight         737.21
_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                 119.098(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3755(10)
_cell_length_b                   11.1693(10)
_cell_length_c                   15.1289(12)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.39
_cell_volume                     1532.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0986
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9428
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0534
_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)+(0.0807P)²+3.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2312
_reflns_number_total             2713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5003258_si_002.cif
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4340302.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340302
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
Fe1 Fe 0.5000 0.0000 0.5000 0.0456(5) Uani 1 2 d S
Cl1 Cl 0.30688(17) 0.32755(14) 0.23168(13) 0.0559(6) Uani 1 1 d .
O6 O 0.3605(9) 0.2257(6) 0.2060(5) 0.145(3) Uani 1 1 d .
O5 O 0.3159(10) 0.4290(7) 0.1859(7) 0.171(4) Uani 1 1 d .
O4 O 0.4071(9) 0.3491(7) 0.3345(5) 0.149(3) Uani 1 1 d .
O3 O 0.1741(9) 0.3176(8) 0.2235(10) 0.222(5) Uani 1 1 d .
O2 O 0.5021(5) -0.0475(4) 0.6363(3) 0.0699(13) Uani 1 1 d .
H2 H 0.4344 -0.0133 0.6393 0.105 Uiso 1 1 calc R
O1 O 0.2829(4) 0.3156(3) 0.4882(3) 0.0468(10) Uani 1 1 d .
N1 N 0.3723(5) -0.1641(4) 0.4311(3) 0.0464(13) Uani 1 1 d .
N2 N 0.3348(5) 0.1298(4) 0.4719(3) 0.0454(12) Uani 1 1 d .
N4 N 0.0065(5) 0.4229(5) 0.3935(4) 0.0684(16) Uani 1 1 d .
N3 N 0.1824(5) 0.1386(4) 0.4275(4) 0.0514(13) Uani 1 1 d .
C1 C 0.2255(7) -0.1781(6) 0.3855(5) 0.0544(17) Uani 1 1 d .
H1 H 0.1670 -0.1118 0.3783 0.065 Uiso 1 1 calc R
C2 C 0.1581(7) -0.2868(6) 0.3490(5) 0.0610(18) Uani 1 1 d .
H2A H 0.0560 -0.2934 0.3177 0.073 Uiso 1 1 calc R
C3 C 0.2437(7) -0.3856(6) 0.3594(5) 0.0630(18) Uani 1 1 d .
H3 H 0.2004 -0.4600 0.3353 0.076 Uiso 1 1 calc R
C4 C 0.3948(7) -0.3723(5) 0.4062(5) 0.0551(17) Uani 1 1 d .
H4 H 0.4551 -0.4375 0.4139 0.066 Uiso 1 1 calc R
C5 C 0.4551(6) -0.2610(5) 0.4413(4) 0.0423(14) Uani 1 1 d .
C7 C 0.1575(6) 0.2485(6) 0.4398(4) 0.0478(16) Uani 1 1 d .
C6 C 0.3884(6) 0.2342(5) 0.5059(4) 0.0401(14) Uani 1 1 d .
C8 C 0.0144(6) 0.3056(6) 0.4115(4) 0.0482(16) Uani 1 1 d .
C12 C -0.1229(8) 0.4756(7) 0.3696(6) 0.079(2) Uani 1 1 d .
H12 H -0.1315 0.5576 0.3576 0.095 Uiso 1 1 calc R
C11 C -0.2411(8) 0.4161(9) 0.3621(5) 0.079(2) Uani 1 1 d .
H11 H -0.3283 0.4567 0.3454 0.094 Uiso 1 1 calc R
C10 C -0.2312(8) 0.2963(9) 0.3792(6) 0.089(3) Uani 1 1 d .
H10 H -0.3113 0.2536 0.3745 0.106 Uiso 1 1 calc R
C9 C -0.0997(7) 0.2387(7) 0.4040(5) 0.072(2) Uani 1 1 d .
H9 H -0.0899 0.1565 0.4151 0.086 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'
Cl Cl 0.1484 0.1585 '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'
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'
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 Fe1 O2 180.000(1) . 3_656
O2 Fe1 N2 90.51(17) . 3_656
O2 Fe1 N2 89.49(17) 3_656 3_656
O2 Fe1 N2 89.49(17) . .
O2 Fe1 N2 90.51(17) 3_656 .
N2 Fe1 N2 179.999(1) 3_656 .
O2 Fe1 N1 91.65(18) . 3_656
O2 Fe1 N1 88.35(18) 3_656 3_656
N2 Fe1 N1 103.41(17) 3_656 3_656
N2 Fe1 N1 76.59(17) . 3_656
O2 Fe1 N1 88.36(18) . .
O2 Fe1 N1 91.64(18) 3_656 .
N2 Fe1 N1 76.59(17) 3_656 .
N2 Fe1 N1 103.41(17) . .
N1 Fe1 N1 180.0 3_656 .
Fe1 O2 H2 109.5 . .
C6 O1 C7 101.9(4) . .
C5 N1 C1 117.9(5) . .
C5 N1 Fe1 114.3(4) . .
C1 N1 Fe1 127.7(4) . .
C6 N2 N3 107.3(4) . .
C6 N2 Fe1 112.9(3) . .
N3 N2 Fe1 139.8(4) . .
C8 N4 C12 116.1(6) . .
C7 N3 N2 105.0(4) . .
N1 C1 C2 122.6(6) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.2(6) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C2 C3 C4 118.8(6) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 122.6(5) . .
N1 C5 C6 112.3(5) . 3_656
C4 C5 C6 125.1(5) . 3_656
N3 C7 O1 113.3(5) . .
N3 C7 C8 128.0(5) . .
O1 C7 C8 118.7(5) . .
N2 C6 O1 112.4(5) . .
N2 C6 C5 123.9(5) . 3_656
O1 C6 C5 123.7(5) . 3_656
N4 C8 C9 124.1(6) . .
N4 C8 C7 116.0(5) . .
C9 C8 C7 120.0(6) . .
N4 C12 C11 123.7(7) . .
N4 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C12 C11 C10 119.2(7) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C10 C9 118.9(7) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C8 C9 C10 118.1(7) . .
C8 C9 H9 121.0 . .
C10 C9 H9 121.0 . .
O3 Cl1 O5 110.5(6) . .
O3 Cl1 O6 116.1(6) . .
O5 Cl1 O6 113.7(5) . .
O3 Cl1 O4 107.0(7) . .
O5 Cl1 O4 103.0(6) . .
O6 Cl1 O4 105.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.119(4) .
Fe1 O2 2.119(4) 3_656
Fe1 N2 2.124(4) 3_656
Fe1 N2 2.124(4) .
Fe1 N1 2.204(4) 3_656
Fe1 N1 2.204(4) .
O2 H2 0.8200 .
O1 C6 1.345(6) .
O1 C7 1.366(6) .
N1 C5 1.343(7) .
N1 C1 1.341(7) .
N2 C6 1.287(7) .
N2 N3 1.388(6) .
N4 C8 1.332(8) .
N4 C12 1.344(8) .
N3 C7 1.286(7) .
C1 C2 1.375(8) .
C1 H1 0.9300 .
C2 C3 1.377(9) .
C2 H2A 0.9300 .
C3 C4 1.379(8) .
C3 H3 0.9300 .
C4 C5 1.377(8) .
C4 H4 0.9300 .
C5 C6 1.451(8) 3_656
C7 C8 1.476(8) .
C6 C5 1.451(8) 3_656
C8 C9 1.357(9) .
C12 C11 1.351(10) .
C12 H12 0.9300 .
C11 C10 1.357(11) .
C11 H11 0.9300 .
C10 C9 1.385(10) .
C10 H10 0.9300 .
C9 H9 0.9300 .
Cl1 O3 1.327(7) .
Cl1 O5 1.355(6) .
Cl1 O6 1.401(6) .
Cl1 O4 1.409(7) .
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_4
O2 Fe1 N1 C5 -89.7(4) . .
O2 Fe1 N1 C5 90.3(4) 3_656 .
N2 Fe1 N1 C5 1.2(4) 3_656 .
N2 Fe1 N1 C5 -178.8(4) . .
O2 Fe1 N1 C1 87.1(5) . .
O2 Fe1 N1 C1 -92.9(5) 3_656 .
N2 Fe1 N1 C1 178.0(5) 3_656 .
N2 Fe1 N1 C1 -2.0(5) . .
O2 Fe1 N2 C6 92.7(4) . .
O2 Fe1 N2 C6 -87.3(4) 3_656 .
N1 Fe1 N2 C6 0.9(4) 3_656 .
N1 Fe1 N2 C6 -179.1(4) . .
O2 Fe1 N2 N3 -86.9(6) . .
O2 Fe1 N2 N3 93.1(6) 3_656 .
N1 Fe1 N2 N3 -178.7(6) 3_656 .
N1 Fe1 N2 N3 1.3(6) . .
C6 N2 N3 C7 -0.7(6) . .
Fe1 N2 N3 C7 179.0(5) . .
C5 N1 C1 C2 -0.3(9) . .
Fe1 N1 C1 C2 -177.0(5) . .
N1 C1 C2 C3 0.1(10) . .
C1 C2 C3 C4 0.0(10) . .
C2 C3 C4 C5 0.3(10) . .
C1 N1 C5 C4 0.6(9) . .
Fe1 N1 C5 C4 177.7(5) . .
C1 N1 C5 C6 -178.4(5) . 3_656
Fe1 N1 C5 C6 -1.3(6) . 3_656
C3 C4 C5 N1 -0.6(9) . .
C3 C4 C5 C6 178.3(6) . 3_656
N2 N3 C7 O1 1.0(6) . .
N2 N3 C7 C8 -176.7(5) . .
C6 O1 C7 N3 -0.9(6) . .
C6 O1 C7 C8 177.0(5) . .
N3 N2 C6 O1 0.1(6) . .
Fe1 N2 C6 O1 -179.7(3) . .
N3 N2 C6 C5 179.2(5) . 3_656
Fe1 N2 C6 C5 -0.6(7) . 3_656
C7 O1 C6 N2 0.5(6) . .
C7 O1 C6 C5 -178.6(5) . 3_656
C12 N4 C8 C9 2.1(10) . .
C12 N4 C8 C7 -178.8(6) . .
N3 C7 C8 N4 -153.8(6) . .
O1 C7 C8 N4 28.6(8) . .
N3 C7 C8 C9 25.4(10) . .
O1 C7 C8 C9 -152.3(6) . .
C8 N4 C12 C11 -0.9(11) . .
N4 C12 C11 C10 -0.1(12) . .
C12 C11 C10 C9 0.0(12) . .
N4 C8 C9 C10 -2.2(11) . .
C7 C8 C9 C10 178.7(6) . .
C11 C10 C9 C8 1.0(12) . .
