#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031367.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_7031367
loop_
_publ_author_name
'Paul, Mithun'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Coordination polymers derived from pyridyl carboxylate ligands having an
 amide backbone: an attempt towards the selective separation of Cu II
 cation following in situ crystallization under competitive conditions
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7815
_journal_paper_doi               10.1039/c4ce00733f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C26 H26 Fe N4 O10'
_chemical_formula_sum            'C26 H26 Fe N4 O10'
_chemical_formula_weight         610.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7788(3)
_cell_length_b                   12.5459(4)
_cell_length_c                   13.3501(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1276.79(8)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 3.1'
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19371
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0323
_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)+(0.0622P)²+0.4240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                3540
_reflns_number_total             4090
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216625
_cod_data_source_file            c4dt01080a2.cif
_cod_data_source_block           cp1f
_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/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 

 Adding full bibliography for 7031362--7031374.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7031367
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.2495(2) 0.57616(10) -0.04657(10) 0.0170(3) Uani 1 1 d .
H1 H 0.2535 0.6476 -0.0277 0.020 Uiso 1 1 calc R
C2 C 0.21242(19) 0.54775(10) -0.14930(10) 0.0162(3) Uani 1 1 d .
H2 H 0.1924 0.6008 -0.1989 0.019 Uiso 1 1 calc R
C3 C 0.20464(17) 0.44133(10) -0.17931(9) 0.0115(2) Uani 1 1 d .
C4 C 0.23791(19) 0.36247(10) -0.10420(10) 0.0158(3) Uani 1 1 d .
H4 H 0.2340 0.2910 -0.1230 0.019 Uiso 1 1 calc R
C5 C 0.27664(19) 0.39007(10) -0.00185(10) 0.0160(3) Uani 1 1 d .
H5 H 0.3002 0.3369 0.0476 0.019 Uiso 1 1 calc R
C6 C 0.28068(19) 0.49666(9) 0.02803(10) 0.0117(2) Uani 1 1 d .
C7 C 0.32882(17) 0.61001(10) 0.18375(9) 0.0113(2) Uani 1 1 d .
C8 C 0.35193(17) 0.60275(10) 0.29750(9) 0.0110(2) Uani 1 1 d .
C9 C 0.46985(18) 0.66952(10) 0.36051(10) 0.0148(2) Uani 1 1 d .
H9 H 0.5414 0.7159 0.3330 0.018 Uiso 1 1 calc R
C10 C 0.47820(18) 0.66526(11) 0.46518(10) 0.0153(2) Uani 1 1 d .
H10 H 0.5614 0.7050 0.5095 0.018 Uiso 1 1 calc R
C11 C 0.36070(18) 0.60093(10) 0.50273(9) 0.0135(2) Uani 1 1 d .
H11 H 0.3652 0.5998 0.5729 0.016 Uiso 1 1 calc R
C12 C 0.24209(17) 0.53840(10) 0.34197(9) 0.0116(2) Uani 1 1 d .
H12 H 0.1663 0.4921 0.3003 0.014 Uiso 1 1 calc R
C13 C 0.15767(17) 0.41223(10) -0.29032(9) 0.0116(2) Uani 1 1 d .
N1 N 0.24061(15) 0.54015(9) 0.44232(8) 0.0123(2) Uani 1 1 d .
N2 N 0.31797(16) 0.51616(8) 0.13443(8) 0.0123(2) Uani 1 1 d .
H2A H 0.3361 0.4605 0.1727 0.015 Uiso 1 1 calc R
O1 O 0.12948(14) 0.31598(7) -0.31494(7) 0.0162(2) Uani 1 1 d .
O2 O 0.14627(14) 0.48911(7) -0.35347(7) 0.01357(19) Uani 1 1 d .
O3 O 0.02027(14) 0.33084(8) 0.48238(7) 0.0159(2) Uani 1 1 d .
H3 H 0.0551 0.3034 0.5385 0.024 Uiso 1 1 calc R
H3A H 0.070(3) 0.2951(18) 0.4436(17) 0.033(5) Uiso 1 1 d .
O4 O 0.31597(14) 0.69959(7) 0.14292(7) 0.0170(2) Uani 1 1 d .
O5 O 0.08917(16) 0.83131(8) 0.24258(8) 0.0194(2) Uani 1 1 d .
H14 H 0.163(3) 0.7956(18) 0.2206(17) 0.036(6) Uiso 1 1 d .
H13 H 0.022(3) 0.7913(18) 0.2583(16) 0.031(6) Uiso 1 1 d .
Fe1 Fe 0.0000 0.5000 0.5000 0.01018(9) Uani 1 2 d S
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
C2 C1 C6 119.53(12) . .
C1 C2 C3 121.22(12) . .
C2 C3 C4 118.82(11) . .
C2 C3 C13 120.41(11) . .
C4 C3 C13 120.76(11) . .
C5 C4 C3 120.33(11) . .
C4 C5 C6 120.72(12) . .
C5 C6 C1 119.36(11) . .
C5 C6 N2 116.23(11) . .
C1 C6 N2 124.40(11) . .
O4 C7 N2 125.82(11) 1 .
O4 C7 N2 125.82(11) . .
O4 C7 C8 118.85(11) 1 .
O4 C7 C8 118.85(11) . .
N2 C7 C8 115.29(10) . .
C12 C8 C9 118.52(11) . .
C12 C8 C7 120.56(11) . .
C9 C8 C7 120.50(11) . .
C10 C9 C8 118.55(12) . .
C11 C10 C9 119.01(12) . .
N1 C11 C10 122.91(11) . .
N1 C12 C8 122.98(12) . .
O1 C13 O2 124.64(11) . .
O1 C13 C3 119.15(11) . .
O2 C13 C3 116.20(11) . .
C11 N1 C12 117.73(11) . .
C11 N1 Fe1 117.02(8) . .
C12 N1 Fe1 121.21(9) . .
C7 N2 C6 128.64(10) . .
C13 O2 Fe1 129.14(8) . 1_554
O2 Fe1 O2 180.00 1_556 3_565
O2 Fe1 O3 90.02(4) 1_556 3_566
O2 Fe1 O3 89.99(4) 3_565 3_566
O2 Fe1 O3 89.99(4) 1_556 .
O2 Fe1 O3 90.01(4) 3_565 .
O3 Fe1 O3 180.0 3_566 .
O2 Fe1 N1 90.00(4) 1_556 3_566
O2 Fe1 N1 90.00(4) 3_565 3_566
O3 Fe1 N1 95.80(4) 3_566 3_566
O3 Fe1 N1 84.20(4) . 3_566
O2 Fe1 N1 90.00(4) 1_556 .
O2 Fe1 N1 90.00(4) 3_565 .
O3 Fe1 N1 84.20(4) 3_566 .
O3 Fe1 N1 95.80(4) . .
N1 Fe1 N1 180.0 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3906(17) .
C1 C6 1.3961(17) .
C2 C3 1.3917(18) .
C3 C4 1.3957(17) .
C3 C13 1.4991(17) .
C4 C5 1.3833(17) .
C5 C6 1.3940(16) .
C6 N2 1.4134(16) .
C7 O4 1.2444(15) 1
C7 O4 1.2444(15) .
C7 N2 1.3435(15) .
C7 C8 1.4961(16) .
C8 C12 1.3915(17) .
C8 C9 1.3941(18) .
C9 C10 1.3870(18) .
C10 C11 1.3858(18) .
C11 N1 1.3434(17) .
C12 N1 1.3422(15) .
C13 O1 1.2592(15) .
C13 O2 1.2724(15) .
N1 Fe1 2.2189(11) .
O2 Fe1 2.0625(10) 1_554
O3 Fe1 2.1445(10) .
Fe1 O2 2.0625(10) 1_556
Fe1 O2 2.0625(10) 3_565
Fe1 O3 2.1445(10) 3_566
Fe1 N1 2.2189(11) 3_566
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
O5 H13 O1 0.78(2) 2.03(2) 2.8098(15) 173(2) 3_565
O5 H14 O4 0.83(2) 2.10(2) 2.9237(15) 170(2) 1
O3 H3A O4 0.83(2) 1.99(2) 2.8250(14) 175(2) 2_545
O3 H3 O1 0.82 1.93 2.6763(13) 150.3 1_556
N2 H2A O5 0.86 2.00 2.8502(15) 172.3 2_545
