#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052826.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_7052826
loop_
_publ_author_name
'Wang, Wen-Zhen'
'Ismayilov, Rayyat Huseyn'
'Lee, Gene-Hsiang'
'Huang, Yi-Lin'
'Yeh, Chen-Yu'
'Fu, Ming-Dung'
'Chen, Chun-hsien'
'Peng, Shie-Ming'
_publ_section_title
;
 Fine tuning of pentachromium(ii) metal string complexes through elaborate
 design of ligand
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              632
_journal_paper_doi               10.1039/c1nj20512a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C56 H40 Cl2 Cr5 N24'
_chemical_formula_weight         1380.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5897(6)
_cell_length_b                   10.5897(6)
_cell_length_c                   26.8588(16)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.72
_cell_volume                     3012.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1771
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8454
_exptl_absorpt_correction_T_min  0.7698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square pyramidal'
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0708
_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)+(0.0714P)²+16.4920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                1543
_reflns_number_total             1771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20512a.txt
_cod_data_source_block           ic12029_squezze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7052826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.17771(10) 0.0247(6) Uani 0.510(2) 4 d SP 1
Cr1' Cr 0.0000 0.0000 0.15971(11) 0.0247(6) Uani 0.490(2) 4 d SP 2
Cr2 Cr 0.0000 0.0000 0.08362(4) 0.0242(3) Uani 1 4 d SU .
Cr3 Cr 0.0000 0.0000 0.01018(6) 0.0205(5) Uani 0.50 4 d SPU .
Cl1 Cl 0.0000 0.0000 0.26380(9) 0.0530(6) Uani 1 4 d S .
N1 N 0.1023(7) -0.1705(9) 0.1593(3) 0.0243(13) Uani 0.510(2) 1 d P 1
N2 N -0.0070(5) -0.1914(5) 0.08644(17) 0.0226(7) Uani 0.510(2) 1 d P 1
N1' N 0.0600(7) -0.1907(9) 0.1674(4) 0.0243(13) Uani 0.490(2) 1 d P 2
N2' N -0.1211(5) -0.1462(5) 0.07731(18) 0.0226(7) Uani 0.490(2) 1 d P 2
N3 N -0.0650(3) -0.1803(3) 0.0000 0.0242(8) Uani 1 2 d S .
N4 N -0.1482(5) -0.4271(4) 0.0000 0.0418(11) Uani 1 2 d S .
C1 C 0.1010(10) -0.2539(11) 0.1992(4) 0.0392(13) Uiso 0.510(2) 1 d P 1
H1A H 0.0631 -0.2253 0.2292 0.047 Uiso 0.510(2) 1 calc PR 1
C2 C 0.1496(9) -0.3739(10) 0.1991(4) 0.0468(15) Uiso 0.510(2) 1 d P 1
H2A H 0.1406 -0.4316 0.2259 0.056 Uiso 0.510(2) 1 calc PR 1
C3 C 0.2201(8) -0.4046(8) 0.1508(3) 0.0408(13) Uiso 0.510(2) 1 d P 1
H3A H 0.2693 -0.4794 0.1489 0.049 Uiso 0.510(2) 1 calc PR 1
C4 C 0.2137(7) -0.3284(7) 0.1115(3) 0.0384(11) Uiso 0.510(2) 1 d P 1
H4A H 0.2469 -0.3558 0.0805 0.046 Uiso 0.510(2) 1 calc PR 1
C5 C 0.1584(6) -0.2077(6) 0.1151(2) 0.0268(9) Uiso 0.510(2) 1 d P 1
C6 C -0.0561(6) -0.2537(6) 0.0459(2) 0.0243(10) Uiso 0.510(2) 1 d P 1
C7 C -0.1013(8) -0.3767(7) 0.0438(2) 0.0313(11) Uiso 0.510(2) 1 d P 1
H7A H -0.1000 -0.4273 0.0730 0.038 Uiso 0.510(2) 1 calc PR 1
C1' C 0.1251(10) -0.2419(11) 0.2045(4) 0.0392(13) Uiso 0.490(2) 1 d P 2
H1'A H 0.1311 -0.1974 0.2351 0.047 Uiso 0.490(2) 1 calc PR 2
C2' C 0.1837(10) -0.3560(10) 0.2003(4) 0.0468(15) Uiso 0.490(2) 1 d P 2
H2'A H 0.2332 -0.3872 0.2271 0.056 Uiso 0.490(2) 1 calc PR 2
C3' C 0.1720(9) -0.4241(9) 0.1587(3) 0.0408(13) Uiso 0.490(2) 1 d P 2
H3'A H 0.2048 -0.5075 0.1569 0.049 Uiso 0.490(2) 1 calc PR 2
C4' C 0.1122(8) -0.3717(8) 0.1194(3) 0.0384(11) Uiso 0.490(2) 1 d P 2
H4'A H 0.1098 -0.4149 0.0884 0.046 Uiso 0.490(2) 1 calc PR 2
C5' C 0.0535(6) -0.2533(6) 0.1243(2) 0.0268(9) Uiso 0.490(2) 1 d P 2
C6' C -0.1188(7) -0.2268(6) 0.0373(2) 0.0243(10) Uiso 0.490(2) 1 d P 2
C7' C -0.1585(8) -0.3536(7) 0.0379(3) 0.0313(11) Uiso 0.490(2) 1 d P 2
H7'A H -0.1946 -0.3864 0.0675 0.038 Uiso 0.490(2) 1 calc PR 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
N1 Cr1 N1 87.00(11) 4 2
N1 Cr1 N1 87.00(11) 4 .
N1 Cr1 N1 153.5(5) 2 .
N1 Cr1 N1 153.5(5) 4 3
N1 Cr1 N1 87.00(11) 2 3
N1 Cr1 N1 87.00(11) . 3
N1 Cr1 Cl1 103.2(3) 4 .
N1 Cr1 Cl1 103.2(3) 2 .
N1 Cr1 Cl1 103.2(3) . .
N1 Cr1 Cl1 103.2(3) 3 .
N1 Cr1 Cr2 76.8(3) 4 .
N1 Cr1 Cr2 76.8(3) 2 .
N1 Cr1 Cr2 76.8(3) . .
N1 Cr1 Cr2 76.8(3) 3 .
Cl1 Cr1 Cr2 180.0 . .
Cr2 Cr1' N1' 95.6(3) . 2
Cr2 Cr1' N1' 95.6(3) . 4
N1' Cr1' N1' 89.46(5) 2 4
Cr2 Cr1' N1' 95.6(3) . .
N1' Cr1' N1' 168.8(5) 2 .
N1' Cr1' N1' 89.45(5) 4 .
Cr2 Cr1' N1' 95.6(3) . 3
N1' Cr1' N1' 89.46(5) 2 3
N1' Cr1' N1' 168.8(5) 4 3
N1' Cr1' N1' 89.45(5) . 3
Cr3 Cr2 N2' 85.19(14) . 2
Cr3 Cr2 N2' 85.19(14) . 4
N2' Cr2 N2' 89.60(2) 2 4
Cr3 Cr2 N2' 85.18(14) . .
N2' Cr2 N2' 170.4(3) 2 .
N2' Cr2 N2' 89.60(2) 4 .
Cr3 Cr2 N2' 85.19(14) . 3
N2' Cr2 N2' 89.60(2) 2 3
N2' Cr2 N2' 170.4(3) 4 3
N2' Cr2 N2' 89.60(2) . 3
Cr3 Cr2 N2 92.14(13) . 2
N2' Cr2 N2 38.1(2) 2 2
N2' Cr2 N2 52.9(2) 4 2
N2' Cr2 N2 142.4(2) . 2
N2' Cr2 N2 127.6(2) 3 2
Cr3 Cr2 N2 92.14(13) . 4
N2' Cr2 N2 127.6(2) 2 4
N2' Cr2 N2 38.1(2) 4 4
N2' Cr2 N2 52.9(2) . 4
N2' Cr2 N2 142.4(2) 3 4
N2 Cr2 N2 89.919(10) 2 4
Cr3 Cr2 N2 92.14(13) . .
N2' Cr2 N2 142.4(2) 2 .
N2' Cr2 N2 127.6(2) 4 .
N2' Cr2 N2 38.1(2) . .
N2' Cr2 N2 52.9(2) 3 .
N2 Cr2 N2 175.7(3) 2 .
N2 Cr2 N2 89.920(10) 4 .
Cr3 Cr2 N2 92.14(13) . 3
N2' Cr2 N2 52.9(2) 2 3
N2' Cr2 N2 142.4(2) 4 3
N2' Cr2 N2 127.6(2) . 3
N2' Cr2 N2 38.1(2) 3 3
N2 Cr2 N2 89.920(10) 2 3
N2 Cr2 N2 175.7(3) 4 3
N2 Cr2 N2 89.920(10) . 3
Cr3 Cr2 Cr1' 180.0 . .
N2' Cr2 Cr1' 94.81(14) 2 .
N2' Cr2 Cr1' 94.81(14) 4 .
N2' Cr2 Cr1' 94.82(14) . .
N2' Cr2 Cr1' 94.81(14) 3 .
N2 Cr2 Cr1' 87.86(13) 2 .
N2 Cr2 Cr1' 87.86(13) 4 .
N2 Cr2 Cr1' 87.86(13) . .
N2 Cr2 Cr1' 87.86(13) 3 .
Cr3 Cr2 Cr3 0.0 . 9
N2' Cr2 Cr3 85.19(14) 2 9
N2' Cr2 Cr3 85.19(14) 4 9
N2' Cr2 Cr3 85.18(14) . 9
N2' Cr2 Cr3 85.19(14) 3 9
N2 Cr2 Cr3 92.14(13) 2 9
N2 Cr2 Cr3 92.14(13) 4 9
N2 Cr2 Cr3 92.14(13) . 9
N2 Cr2 Cr3 92.14(13) 3 9
Cr1' Cr2 Cr3 180.0 . 9
Cr3 Cr2 Cr1 180.0 . .
N2' Cr2 Cr1 94.81(14) 2 .
N2' Cr2 Cr1 94.81(14) 4 .
N2' Cr2 Cr1 94.82(14) . .
N2' Cr2 Cr1 94.81(14) 3 .
N2 Cr2 Cr1 87.86(13) 2 .
N2 Cr2 Cr1 87.86(13) 4 .
N2 Cr2 Cr1 87.86(13) . .
N2 Cr2 Cr1 87.86(13) 3 .
Cr1' Cr2 Cr1 0.0 . .
Cr3 Cr2 Cr1 180.0 9 .
Cr3 Cr3 Cr2 180.0 9 .
Cr3 Cr3 N3 82.33(5) 9 3
Cr2 Cr3 N3 97.67(5) . 3
Cr3 Cr3 N3 82.33(5) 9 .
Cr2 Cr3 N3 97.67(5) . .
N3 Cr3 N3 88.978(13) 3 .
Cr3 Cr3 N3 82.33(5) 9 9
Cr2 Cr3 N3 97.67(5) . 9
N3 Cr3 N3 88.979(13) 3 9
N3 Cr3 N3 164.65(10) . 9
Cr3 Cr3 N3 82.32(5) 9 11
Cr2 Cr3 N3 97.67(5) . 11
N3 Cr3 N3 164.65(10) 3 11
N3 Cr3 N3 88.979(13) . 11
N3 Cr3 N3 88.977(13) 9 11
Cr3 Cr3 Cr2 0.0 9 9
Cr2 Cr3 Cr2 180.0 . 9
N3 Cr3 Cr2 82.33(5) 3 9
N3 Cr3 Cr2 82.33(5) . 9
N3 Cr3 Cr2 82.33(5) 9 9
N3 Cr3 Cr2 82.33(5) 11 9
C5 N1 C1 119.1(9) . .
C5 N1 Cr1 130.4(6) . .
C1 N1 Cr1 110.4(7) . .
C6 N2 C5 128.2(5) . .
C6 N2 Cr2 117.6(4) . .
C5 N2 Cr2 94.1(3) . .
C1' N1' C5' 118.3(9) . .
C1' N1' Cr1' 128.1(8) . .
C5' N1' Cr1' 111.7(6) . .
C6' N2' Cr2 122.1(4) . .
C6' N3 C6' 106.1(7) . 10
C6' N3 C6 119.6(5) . 10
C6' N3 C6 31.3(3) 10 10
C6' N3 C6 31.3(3) . .
C6' N3 C6 119.6(5) 10 .
C6 N3 C6 115.1(5) 10 .
C6' N3 Cr3 128.7(3) . 9
C6' N3 Cr3 114.4(3) 10 9
C6 N3 Cr3 111.2(3) 10 9
C6 N3 Cr3 126.0(3) . 9
C6' N3 Cr3 114.4(3) . .
C6' N3 Cr3 128.7(3) 10 .
C6 N3 Cr3 126.0(3) 10 .
C6 N3 Cr3 111.2(3) . .
Cr3 N3 Cr3 15.35(10) 9 .
C7' N4 C7' 104.6(8) . 10
C7' N4 C7 118.0(5) . 10
C7' N4 C7 28.9(4) 10 10
C7' N4 C7 28.9(4) . .
C7' N4 C7 118.0(5) 10 .
C7 N4 C7 116.4(7) 10 .
C2 C1 N1 125.6(10) . .
C1 C2 C3 112.5(9) . .
C4 C3 C2 121.2(8) . .
C3 C4 C5 121.2(7) . .
N1 C5 C4 119.6(7) . .
N1 C5 N2 85.8(5) . .
C4 C5 N2 115.7(5) . .
N2 C6 C7 127.8(6) . .
N2 C6 N3 115.9(5) . .
C7 C6 N3 116.3(5) . .
N4 C7 C6 121.4(6) . .
N1' C1' C2' 122.5(11) . .
C3' C2' C1' 120.4(11) . .
C2' C3' C4' 118.4(9) . .
C3' C4' C5' 120.0(7) . .
N1' C5' C4' 120.0(7) . .
N3 C6' N2' 112.9(6) . .
N3 C6' C7' 121.3(6) . .
N2' C6' C7' 125.5(6) . .
N3 C6' C6' 36.9(3) . 10
N2' C6' C6' 141.5(4) . 10
C7' C6' C6' 90.6(4) . 10
N4 C7' C6' 123.0(6) . .
N4 C7' C7' 37.7(4) . 10
C6' C7' C7' 89.4(4) . 10
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 N1 2.163(10) 4
Cr1 N1 2.163(10) 2
Cr1 N1 2.163(10) .
Cr1 N1 2.163(10) 3
Cr1 Cl1 2.312(3) .
Cr1 Cr2 2.527(3) .
Cr1' Cr2 2.044(3) .
Cr1' N1' 2.128(10) 2
Cr1' N1' 2.128(10) 4
Cr1' N1' 2.128(10) .
Cr1' N1' 2.128(10) 3
Cr2 Cr3 1.972(2) .
Cr2 N2' 2.018(5) 2
Cr2 N2' 2.018(5) 4
Cr2 N2' 2.018(5) .
Cr2 N2' 2.018(5) 3
Cr2 N2 2.029(5) 2
Cr2 N2 2.029(5) 4
Cr2 N2 2.029(5) .
Cr2 N2 2.029(5) 3
Cr2 Cr3 2.5193(19) 9
Cr3 Cr3 0.547(3) 9
Cr3 N3 2.048(4) 3
Cr3 N3 2.048(4) .
Cr3 N3 2.048(4) 9
Cr3 N3 2.048(4) 11
Cr3 Cr2 2.5193(19) 9
N1 C5 1.385(11) .
N1 C1 1.390(14) .
N2 C6 1.376(8) .
N2 C5 1.920(8) .
N1' C1' 1.326(15) .
N1' C5' 1.337(12) .
N2' C6' 1.372(8) .
N3 C6' 1.254(7) .
N3 C6' 1.254(7) 10
N3 C6 1.460(6) 10
N3 C6 1.460(6) .
N3 Cr3 2.048(4) 9
N4 C7' 1.285(8) .
N4 C7' 1.285(8) 10
N4 C7 1.383(7) 10
N4 C7 1.383(7) .
C1 C2 1.371(16) .
C2 C3 1.531(14) .
C3 C4 1.330(11) .
C4 C5 1.409(10) .
C6 C7 1.389(10) .
C1' C2' 1.363(17) .
C2' C3' 1.334(14) .
C3' C4' 1.351(11) .
C4' C5' 1.406(10) .
C6' C7' 1.407(10) .
C6' C6' 2.005(12) 10
C7' C7' 2.033(14) 10
