#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/34/4513473.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_4513473
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Maity, Dilip Kumar'
'Mondal, Rajarshi'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Two Series of Isostructural Coordination Polymers with Isomeric
 Benzenedicarboxylates and Different Azine Based N,N′-Donor
 Ligands: Syntheses, Characterization and Magnetic Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4427
_journal_paper_doi               10.1021/acs.cgd.5b00741
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C26 H19 Fe N6 O4'
_chemical_formula_weight         535.32
_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   noref
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.5860(10)
_cell_angle_beta                 104.3740(10)
_cell_angle_gamma                101.2940(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3880(2)
_cell_length_b                   10.1041(2)
_cell_length_c                   15.7252(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1263.61(5)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20930
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9428
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             550
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                4409
_reflns_number_total             5766
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg5b00741_si_001.cif
_cod_data_source_block           DG2
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection' tag.

Automatic conversion script
Id: cif_correct_tags 3376 2015-05-07 07:48:27Z andrius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513472--4513478.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513473
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
C13 C 0.7993(3) 0.1708(2) 0.06941(13) 0.0283(4) Uani 1 1 d .
C14 C 0.8740(2) 0.04741(19) 0.08702(13) 0.0273(4) Uani 1 1 d .
C19 C 0.7749(2) -0.08054(19) 0.06206(12) 0.0257(4) Uani 1 1 d .
H19 H 0.6620 -0.0901 0.0328 0.031 Uiso 1 1 calc R
C18 C 0.8443(2) -0.19485(19) 0.08080(13) 0.0262(4) Uani 1 1 d .
C17 C 1.0129(3) -0.1792(2) 0.12478(16) 0.0415(6) Uani 1 1 d .
H17 H 1.0591 -0.2551 0.1387 0.050 Uiso 1 1 calc R
C16 C 1.1119(3) -0.0523(2) 0.14794(19) 0.0545(7) Uani 1 1 d .
H16 H 1.2253 -0.0426 0.1763 0.065 Uiso 1 1 calc R
C15 C 1.0431(3) 0.0611(2) 0.12914(16) 0.0433(6) Uani 1 1 d .
H15 H 1.1105 0.1468 0.1448 0.052 Uiso 1 1 calc R
C20 C 0.7378(2) -0.33244(19) 0.05269(12) 0.0235(4) Uani 1 1 d .
C1 C 0.5826(3) 0.3038(2) -0.15655(14) 0.0385(5) Uani 1 1 d .
H1 H 0.5039 0.2346 -0.1429 0.046 Uiso 1 1 calc R
C2 C 0.5873(3) 0.3135(2) -0.24283(14) 0.0416(6) Uani 1 1 d .
H2 H 0.5137 0.2520 -0.2862 0.050 Uiso 1 1 calc R
C3 C 0.7039(3) 0.4166(2) -0.26443(13) 0.0345(5) Uani 1 1 d .
C4 C 0.8116(3) 0.5027(2) -0.19675(13) 0.0351(5) Uani 1 1 d .
H4 H 0.8927 0.5720 -0.2084 0.042 Uiso 1 1 calc R
C5 C 0.7986(3) 0.4857(2) -0.11222(13) 0.0305(5) Uani 1 1 d .
H5 H 0.8726 0.5448 -0.0675 0.037 Uiso 1 1 calc R
C6 C 0.7184(3) 0.4347(3) -0.35461(15) 0.0428(6) Uani 1 1 d .
C7 C 0.5506(3) 0.3332(3) -0.56470(15) 0.0427(6) Uani 1 1 d .
C8 C 0.5759(3) 0.3461(2) -0.65318(13) 0.0366(5) Uani 1 1 d .
C12 C 0.7114(3) 0.4344(3) -0.67012(15) 0.0482(6) Uani 1 1 d .
H12 H 0.7894 0.4896 -0.6248 0.058 Uiso 1 1 calc R
C11 C 0.7296(3) 0.4395(3) -0.75449(14) 0.0447(6) Uani 1 1 d .
H11 H 0.8207 0.5000 -0.7648 0.054 Uiso 1 1 calc R
C10 C 0.4948(3) 0.2771(3) -0.80542(14) 0.0443(6) Uani 1 1 d .
H10 H 0.4196 0.2219 -0.8517 0.053 Uiso 1 1 calc R
C9 C 0.4667(3) 0.2662(3) -0.72301(14) 0.0471(6) Uani 1 1 d .
H9 H 0.3743 0.2050 -0.7146 0.056 Uiso 1 1 calc R
C21 C 0.6999(7) 0.0675(4) -0.4825(5) 0.117(2) Uani 1 1 d .
C22 C 0.8401(5) 0.1177(4) -0.5231(4) 0.1078(17) Uani 1 1 d .
C23 C 0.8235(5) 0.0972(5) -0.6115(4) 0.1267(19) Uani 1 1 d .
H23 H 0.7233 0.0494 -0.6480 0.152 Uiso 1 1 calc R
C24 C 0.9588(6) 0.1491(5) -0.6454(4) 0.1221(17) Uani 1 1 d .
H24 H 0.9449 0.1360 -0.7056 0.147 Uiso 1 1 calc R
C25 C 1.1196(6) 0.2352(4) -0.5135(4) 0.1166(17) Uani 1 1 d .
H25 H 1.2213 0.2830 -0.4784 0.140 Uiso 1 1 calc R
C26 C 0.9894(6) 0.1879(4) -0.4736(4) 0.1178(17) Uani 1 1 d .
H26 H 1.0053 0.2045 -0.4135 0.141 Uiso 1 1 calc R
N1 N 0.6852(2) 0.38881(17) -0.09086(10) 0.0285(4) Uani 1 1 d .
N2 N 0.6142(3) 0.3650(2) -0.41970(12) 0.0483(5) Uani 1 1 d .
N3 N 0.6579(3) 0.3973(2) -0.49890(12) 0.0486(5) Uani 1 1 d .
N4 N 0.6236(2) 0.36243(18) -0.82241(11) 0.0328(4) Uani 1 1 d .
N6 N 0.5568(4) 0.0178(3) -0.5263(3) 0.1309(16) Uani 1 1 d .
N5 N 1.1058(5) 0.2158(4) -0.5980(3) 0.1171(13) Uani 1 1 d .
O1 O 0.64498(17) 0.15720(14) 0.03417(10) 0.0350(3) Uani 1 1 d .
O2 O 0.89125(18) 0.28580(14) 0.09076(10) 0.0374(4) Uani 1 1 d .
O4 O 0.79907(17) -0.43401(13) 0.08046(9) 0.0300(3) Uani 1 1 d .
O3 O 0.59531(17) -0.34231(14) 0.00215(9) 0.0338(3) Uani 1 1 d .
Fe1 Fe 0.66035(3) 0.37315(3) 0.043864(17) 0.02309(9) Uani 1 1 d .
H21 H 0.738(5) 0.087(4) -0.420(2) 0.089(15) Uiso 1 1 d .
H6 H 0.811(3) 0.502(3) -0.3634(16) 0.057(8) Uiso 1 1 d .
H7 H 0.454(3) 0.276(2) -0.5587(15) 0.046(7) Uiso 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'
Fe Fe 0.3463 0.8444 '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 C13 O1 120.90(18) . .
O2 C13 C14 119.71(17) . .
O1 C13 C14 119.39(18) . .
C15 C14 C19 119.63(18) . .
C15 C14 C13 119.87(18) . .
C19 C14 C13 120.49(17) . .
C14 C19 C18 120.12(18) . .
C17 C18 C19 119.39(18) . .
C17 C18 C20 120.65(17) . .
C19 C18 C20 119.96(17) . .
C16 C17 C18 120.5(2) . .
C17 C16 C15 120.1(2) . .
C16 C15 C14 120.3(2) . .
O3 C20 O4 123.22(18) . .
O3 C20 C18 118.79(17) . .
O4 C20 C18 117.97(17) . .
N1 C1 C2 123.6(2) . .
C1 C2 C3 118.9(2) . .
C4 C3 C2 117.59(19) . .
C4 C3 C6 119.6(2) . .
C2 C3 C6 122.8(2) . .
C5 C4 C3 119.7(2) . .
N1 C5 C4 123.26(19) . .
N2 C6 C3 121.8(2) . .
N3 C7 C8 121.0(2) . .
C9 C8 C12 117.3(2) . .
C9 C8 C7 120.4(2) . .
C12 C8 C7 122.3(2) . .
C11 C12 C8 119.3(2) . .
N4 C11 C12 123.5(2) . .
N4 C10 C9 123.5(2) . .
C8 C9 C10 119.6(2) . .
N6 C21 C22 122.6(6) . .
C26 C22 C23 117.6(4) . .
C26 C22 C21 120.6(6) . .
C23 C22 C21 121.8(5) . .
C22 C23 C24 118.7(5) . .
N5 C24 C23 124.4(5) . .
N5 C25 C26 123.4(5) . .
C22 C26 C25 119.6(5) . .
C5 N1 C1 116.89(17) . .
C5 N1 Fe1 121.81(13) . .
C1 N1 Fe1 121.25(14) . .
C6 N2 N3 111.3(2) . .
C7 N3 N2 111.9(2) . .
C10 N4 C11 116.72(18) . .
C10 N4 Fe1 121.25(14) . 1_554
C11 N4 Fe1 122.03(15) . 1_554
C21 N6 N6 112.5(6) . 2_654
C25 N5 C24 116.2(4) . .
C13 O1 Fe1 91.79(12) . .
C13 O2 Fe1 87.98(11) . .
C20 O4 Fe1 120.19(12) . 1_545
C20 O3 Fe1 161.39(14) . 2_655
O3 Fe1 O4 119.89(6) 2_655 1_565
O3 Fe1 O1 89.72(6) 2_655 .
O4 Fe1 O1 150.26(5) 1_565 .
O3 Fe1 N1 89.75(6) 2_655 .
O4 Fe1 N1 92.04(6) 1_565 .
O1 Fe1 N1 90.76(6) . .
O3 Fe1 N4 87.72(6) 2_655 1_556
O4 Fe1 N4 87.75(6) 1_565 1_556
O1 Fe1 N4 90.92(6) . 1_556
N1 Fe1 N4 176.96(6) . 1_556
O3 Fe1 O2 148.75(6) 2_655 .
O4 Fe1 O2 90.98(5) 1_565 .
O1 Fe1 O2 59.28(5) . .
N1 Fe1 O2 94.23(6) . .
N4 Fe1 O2 88.81(6) 1_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C13 O2 1.253(2) .
C13 O1 1.255(2) .
C13 C14 1.500(3) .
C14 C15 1.388(3) .
C14 C19 1.387(3) .
C19 C18 1.394(3) .
C18 C17 1.388(3) .
C18 C20 1.494(3) .
C17 C16 1.375(3) .
C16 C15 1.383(3) .
C20 O3 1.245(2) .
C20 O4 1.270(2) .
C1 N1 1.340(3) .
C1 C2 1.371(3) .
C2 C3 1.389(3) .
C3 C4 1.379(3) .
C3 C6 1.464(3) .
C4 C5 1.370(3) .
C5 N1 1.333(2) .
C6 N2 1.268(3) .
C7 N3 1.263(3) .
C7 C8 1.462(3) .
C8 C9 1.375(3) .
C8 C12 1.384(3) .
C12 C11 1.373(3) .
C11 N4 1.333(3) .
C10 N4 1.329(3) .
C10 C9 1.376(3) .
C21 N6 1.230(7) .
C21 C22 1.481(5) .
C22 C26 1.354(6) .
C22 C23 1.371(7) .
C23 C24 1.386(5) .
C24 N5 1.318(5) .
C25 N5 1.314(6) .
C25 C26 1.399(5) .
N1 Fe1 2.1841(16) .
N2 N3 1.407(3) .
N4 Fe1 2.2004(17) 1_554
N6 N6 1.408(6) 2_654
O1 Fe1 2.1620(14) .
O2 Fe1 2.2467(14) .
O4 Fe1 2.0586(14) 1_545
O3 Fe1 2.0451(13) 2_655
Fe1 O3 2.0451(13) 2_655
Fe1 O4 2.0586(14) 1_565
Fe1 N4 2.2004(17) 1_556
