#------------------------------------------------------------------------------
#$Date: 2019-11-24 13:16:25 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237994 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/01/4350100.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_4350100
loop_
_publ_author_name
'Kanižaj, Lidija'
'Androš Dubraja, Lidija'
'Torić, Filip'
'Pajić, Damir'
'Molčanov, Krešimir'
'Wenger, Emmanuel'
'Jurić, Marijana'
_publ_section_title
;
 Dimensionality controlled by light exposure: 1D versus 3D oxalate-bridged
 [CuFe] coordination polymers based on an [Fe(C2O4)3]3−
 metallotecton
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              3327
_journal_paper_doi               10.1039/C9QI00926D
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C36 H24 Cu Fe2 N6 O12'
_chemical_formula_weight         907.85
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-07-11 deposited with the CCDC.	2019-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.379(5)
_cell_length_b                   15.379(5)
_cell_length_c                   15.379(5)
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6687
_cell_measurement_theta_min      2.8717
_cell_volume                     3637(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         76.407
_diffrn_reflns_theta_min         4.065
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.633
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       rod
_exptl_crystal_F_000             1836
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.214(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+14.6401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1433
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1285
_reflns_number_total             1285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00926d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_original_cell_volume        3637(4)
_cod_database_code               4350100
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'z, x, y'
'y, z, x'
'-z+1/2, -x, y+1/2'
'-y, z+1/2, -x+1/2'
'z+1/2, -x+1/2, -y'
'-y+1/2, -z, x+1/2'
'-z, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x'
'-y+3/4, -x+3/4, -z+3/4'
'y+3/4, x+1/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+3/4, z+1/4, -y+1/4'
'-z+1/4, y+3/4, x+1/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'-x+1/4, z+3/4, y+1/4'
'z+1/4, -y+1/4, x+3/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.875000 0.5134(4) 0.2366(4) 0.0281(19) Uani 1 2 d S T P
C2 C 0.875000 0.4414(4) 0.3086(4) 0.032(2) Uani 1 2 d S T P
C3 C 0.6280(5) 0.3102(4) 0.3181(5) 0.0349(14) Uani 1 1 d . . .
C4 C 0.6305(6) 0.3987(4) 0.3312(6) 0.049(2) Uani 1 1 d . . .
C5 C 0.6300(5) 0.4309(5) 0.4155(6) 0.047(2) Uani 1 1 d . . .
C6 C 0.6274(5) 0.3731(5) 0.4838(5) 0.0382(16) Uani 1 1 d . . .
C7 C 0.6254(4) 0.2843(4) 0.4669(4) 0.0245(12) Uani 1 1 d . . .
N1 N 0.6253(3) 0.2530(3) 0.3845(3) 0.0234(10) Uani 1 1 d . . .
O1 O 0.8641(4) 0.4895(3) 0.1601(3) 0.0351(11) Uani 1 1 d . . .
O2 O 0.8593(4) 0.3658(3) 0.2842(3) 0.0381(12) Uani 1 1 d . . .
Fe1 Fe 0.85245(7) 0.35245(7) 0.14755(7) 0.0292(5) Uani 1 3 d S T P
Cu1 Cu 0.625000 0.125000 0.375000 0.0224(5) Uani 1 6 d S T P
H6 H 0.628(4) 0.391(4) 0.542(4) 0.019(16) Uiso 1 1 d . . .
H4 H 0.630(6) 0.436(5) 0.280(6) 0.04(2) Uiso 1 1 d . . .
H3 H 0.630(6) 0.298(6) 0.264(6) 0.06(3) Uiso 1 1 d . . .
H5 H 0.634(6) 0.490(6) 0.428(5) 0.05(2) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 C1 O1 125.3(8) 17_655 .
O1 C1 C2 117.4(4) 17_655 .
O1 C1 C2 117.4(4) . .
O2 C2 O2 126.9(9) . 17_655
O2 C2 C1 116.5(4) . .
O2 C2 C1 116.5(4) 17_655 .
N1 C3 C4 122.3(7) . .
C3 C4 C5 119.3(7) . .
C6 C5 C4 118.9(7) . .
C5 C6 C7 119.5(7) . .
N1 C7 C6 121.6(6) . .
N1 C7 C7 114.2(3) . 23_645
C6 C7 C7 124.2(4) . 23_645
C3 N1 C7 118.5(5) . .
C3 N1 Cu1 126.5(5) . .
C7 N1 Cu1 115.0(4) . .
C1 O1 Fe1 113.0(5) . .
C2 O2 Fe1 113.6(5) . .
O2 Fe1 O2 98.11(17) 12_556 11_645
O2 Fe1 O2 98.11(17) 12_556 .
O2 Fe1 O2 98.11(17) 11_645 .
O2 Fe1 O1 169.33(19) 12_556 .
O2 Fe1 O1 92.5(2) 11_645 .
O2 Fe1 O1 78.99(17) . .
O2 Fe1 O1 79.00(17) 12_556 12_556
O2 Fe1 O1 169.33(19) 11_645 12_556
O2 Fe1 O1 92.5(2) . 12_556
O1 Fe1 O1 90.8(2) . 12_556
O2 Fe1 O1 92.5(2) 12_556 11_645
O2 Fe1 O1 79.00(17) 11_645 11_645
O2 Fe1 O1 169.33(19) . 11_645
O1 Fe1 O1 90.8(2) . 11_645
O1 Fe1 O1 90.8(2) 12_556 11_645
N1 Cu1 N1 94.1(2) 13 23_645
N1 Cu1 N1 81.6(3) 13 11_645
N1 Cu1 N1 173.9(3) 23_645 11_645
N1 Cu1 N1 94.1(2) 13 24_554
N1 Cu1 N1 94.1(2) 23_645 24_554
N1 Cu1 N1 90.6(3) 11_645 24_554
N1 Cu1 N1 173.9(3) 13 12_556
N1 Cu1 N1 90.6(3) 23_645 12_556
N1 Cu1 N1 94.1(2) 11_645 12_556
N1 Cu1 N1 81.6(3) 24_554 12_556
N1 Cu1 N1 90.6(3) 13 .
N1 Cu1 N1 81.6(3) 23_645 .
N1 Cu1 N1 94.1(2) 11_645 .
N1 Cu1 N1 173.9(3) 24_554 .
N1 Cu1 N1 94.1(2) 12_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(6) 17_655
C1 O1 1.244(6) .
C1 C2 1.567(12) .
C2 O2 1.245(6) .
C2 O2 1.245(6) 17_655
C3 N1 1.348(8) .
C3 C4 1.378(9) .
C4 C5 1.388(12) .
C5 C6 1.377(12) .
C6 C7 1.390(9) .
C7 N1 1.355(8) .
C7 C7 1.467(12) 23_645
N1 Cu1 1.974(5) .
O1 Fe1 2.124(5) .
O2 Fe1 2.115(5) .
