#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:29:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180437 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/06/7210682.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_7210682
loop_
_publ_author_name
'Li, Huijun'
'Han, Yi'
'Lv, Xiaofeng'
'Du, Shanshan'
'Hou, Hongwei'
'Fan, Yaoting'
_publ_section_title
;
 3D CoII, NiII, CoII-doped NiII noninterpenetrated ladder-polymers:
 structural and magnetic studies
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3672
_journal_paper_doi               10.1039/c3ce00061c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H20 Co0.94 N2 Ni1.06 O11'
_chemical_formula_weight         654.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.701(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.846(12)
_cell_length_b                   14.179(10)
_cell_length_c                   18.754(14)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.44
_cell_volume                     4439(6)
_computing_cell_refinement       'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14672
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.9435
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1281P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2232
_reflns_number_gt                2293
_reflns_number_total             4136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00061c.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_group
N1 N 0.43648(9) 0.70101(12) -0.07817(8) 0.0276(3) Uani 0.4854(19) 1 d PGU 1
C9 C 0.36343(16) 0.6031(2) 0.02688(14) 0.0474(8) Uani 0.4854(19) 1 d PGU 1
C10 C 0.37584(15) 0.70142(19) 0.03320(12) 0.0454(10) Uani 0.4854(19) 1 d PGU 1
H10 H 0.3599 0.7339 0.0720 0.055 Uiso 0.4854(19) 1 calc PR 1
C11 C 0.41235(12) 0.75036(14) -0.01932(10) 0.0475(10) Uani 0.4854(19) 1 d PGU 1
H11 H 0.4205 0.8151 -0.0152 0.057 Uiso 0.4854(19) 1 calc PR 1
C12 C 0.42410(12) 0.60273(13) -0.08449(11) 0.0493(10) Uani 0.4854(19) 1 d PGU 1
H12 H 0.4400 0.5702 -0.1233 0.059 Uiso 0.4854(19) 1 calc PR 1
C13 C 0.38757(16) 0.55379(17) -0.03197(14) 0.0507(10) Uani 0.4854(19) 1 d PGU 1
H13 H 0.3794 0.4890 -0.0361 0.061 Uiso 0.4854(19) 1 calc PR 1
C13' C 0.30800(14) 0.6254(2) -0.02979(15) 0.0507(10) Uani 0.5146(19) 1 d PG 2
H13' H 0.2552 0.6063 -0.0300 0.061 Uiso 0.5146(19) 1 calc PR 2
C9' C 0.36405(16) 0.6030(2) 0.02657(14) 0.0474(8) Uani 0.5146(19) 1 d PG 2
C10' C 0.44117(14) 0.63083(18) 0.02683(11) 0.0454(10) Uani 0.5146(19) 1 d PG 2
H10' H 0.4796 0.6154 0.0654 0.055 Uiso 0.5146(19) 1 calc PR 2
C11' C 0.46225(10) 0.68119(14) -0.02926(9) 0.0475(10) Uani 0.5146(19) 1 d PG 2
H11' H 0.5151 0.7003 -0.0291 0.057 Uiso 0.5146(19) 1 calc PR 2
N1' N 0.40621(10) 0.70366(12) -0.08562(8) 0.0276(3) Uani 0.5146(19) 1 d PGU 2
C12' C 0.32909(11) 0.67578(17) -0.08588(12) 0.0493(10) Uani 0.5146(19) 1 d PG 2
H12' H 0.2907 0.6912 -0.1245 0.059 Uiso 0.5146(19) 1 calc PR 2
Ni1 Ni 0.040174(19) 0.71858(3) 0.167994(19) 0.03575(10) Uani 0.53 1 d P 1
Co1 Co 0.040174(19) 0.71858(3) 0.167994(19) 0.03575(10) Uani 0.47 1 d PU 2
C1 C 0.35057(15) 0.4205(2) 0.17446(15) 0.0392(8) Uani 1 1 d . .
C2 C 0.28115(16) 0.4509(2) 0.20202(16) 0.0446(8) Uani 1 1 d . .
H2 H 0.2638 0.4194 0.2406 0.054 Uiso 1 1 calc R .
C3 C 0.23881(17) 0.5280(2) 0.17147(16) 0.0484(9) Uani 1 1 d . .
C4 C 0.26709(18) 0.5761(2) 0.11581(17) 0.0545(9) Uani 1 1 d . .
H4 H 0.2391 0.6287 0.0966 0.065 Uiso 1 1 calc R .
C5 C 0.33606(17) 0.5487(2) 0.08739(16) 0.0485(9) Uani 1 1 d . .
C6 C 0.37574(16) 0.4697(2) 0.11698(16) 0.0468(8) Uani 1 1 d . .
H6 H 0.4208 0.4485 0.0980 0.056 Uiso 1 1 calc R .
C7 C 0.39798(16) 0.3372(2) 0.20394(15) 0.0426(8) Uani 1 1 d . .
C8 C 0.16253(16) 0.5631(2) 0.19682(15) 0.0427(8) Uani 1 1 d U .
O1 O 0.12882(11) 0.62831(15) 0.15898(11) 0.0562(6) Uani 1 1 d U .
O2 O 0.13927(12) 0.53032(17) 0.25142(12) 0.0659(7) Uani 1 1 d U .
O3 O 0.45149(12) 0.31074(16) 0.16773(12) 0.0617(7) Uani 1 1 d . .
O4 O 0.38310(11) 0.29900(15) 0.26076(11) 0.0538(7) Uani 1 1 d . .
O5 O -0.03633(15) 0.6383(2) 0.09055(13) 0.0844(10) Uani 1 1 d . .
H2W H -0.0870 0.6417 0.0804 0.127 Uiso 1 1 d R .
H1W H -0.0199 0.6058 0.0573 0.127 Uiso 1 1 d R .
O6 O 0.0000 0.63045(18) 0.2500 0.0363(7) Uani 1 2 d S .
H4W H -0.0435 0.5904 0.2288 0.054 Uiso 0.50 1 calc PR 1
H3W H 0.0435 0.5904 0.2712 0.054 Uiso 0.50 1 calc PR 1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C12 N1 C11 120.0 . .
C12 N1 Ni1 120.44(9) . 7_565
C11 N1 Ni1 117.35(9) . 7_565
C13 C9 C10 120.0 . .
C13 C9 C5 119.2(2) . .
C10 C9 C5 120.2(2) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 N1 120.0 . .
C10 C11 H11 120.0 . .
N1 C11 H11 120.0 . .
N1 C12 C13 120.0 . .
N1 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C9 120.0 . .
C12 C13 H13 120.0 . .
C9 C13 H13 120.0 . .
C12' C13' C9' 120.0 . .
C12' C13' H13' 120.0 . .
C9' C13' H13' 120.0 . .
C10' C9' C13' 120.0 . .
C10' C9' C5 122.93(19) . .
C13' C9' C5 117.1(2) . .
C9' C10' C11' 120.0 . .
C9' C10' H10' 120.0 . .
C11' C10' H10' 120.0 . .
C10' C11' N1' 120.0 . .
C10' C11' H11' 120.0 . .
N1' C11' H11' 120.0 . .
C12' N1' C11' 120.0 . .
C12' N1' Co1 129.00(7) . 7_565
C11' N1' Co1 110.99(9) . 7_565
N1' C12' C13' 120.0 . .
N1' C12' H12' 120.0 . .
C13' C12' H12' 120.0 . .
O3 Ni1 O1 174.93(9) 3_455 .
O3 Ni1 O4 92.49(10) 3_455 4
O1 Ni1 O4 89.91(10) . 4
O3 Ni1 N1 82.14(8) 3_455 7_565
O1 Ni1 N1 93.28(8) . 7_565
O4 Ni1 N1 92.89(9) 4 7_565
O3 Ni1 O5 87.92(11) 3_455 .
O1 Ni1 O5 89.48(11) . .
O4 Ni1 O5 177.34(9) 4 .
N1 Ni1 O5 84.56(10) 7_565 .
O3 Ni1 O6 94.31(9) 3_455 .
O1 Ni1 O6 89.93(8) . .
O4 Ni1 O6 95.00(8) 4 .
N1 Ni1 O6 171.49(5) 7_565 .
O5 Ni1 O6 87.59(9) . .
C6 C1 C2 118.9(3) . .
C6 C1 C7 118.6(2) . .
C2 C1 C7 122.5(3) . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 119.3(3) . .
C4 C3 C8 117.9(3) . .
C2 C3 C8 122.8(3) . .
C3 C4 C5 122.6(3) . .
C3 C4 H4 118.7 . .
C5 C4 H4 118.7 . .
C6 C5 C4 117.0(3) . .
C6 C5 C9 122.8(3) . .
C4 C5 C9 120.2(3) . .
C6 C5 C9' 122.4(3) . .
C4 C5 C9' 120.6(3) . .
C9 C5 C9' 0.4 . .
C5 C6 C1 122.3(3) . .
C5 C6 H6 118.9 . .
C1 C6 H6 118.9 . .
O4 C7 O3 124.8(3) . .
O4 C7 C1 120.1(3) . .
O3 C7 C1 115.1(3) . .
O2 C8 O1 125.2(3) . .
O2 C8 C3 120.9(3) . .
O1 C8 C3 113.8(3) . .
C8 O1 Ni1 135.5(2) . .
C7 O3 Co1 142.2(2) . 3_545
C7 O3 Ni1 142.2(2) . 3_545
Co1 O3 Ni1 0.00(3) 3_545 3_545
C7 O4 Co1 127.52(18) . 4_545
C7 O4 Ni1 127.52(18) . 4_545
Co1 O4 Ni1 0.00(2) 4_545 4_545
Ni1 O5 H2W 128.2 . .
Ni1 O5 H1W 124.1 . .
H2W O5 H1W 106.4 . .
Co1 O6 Ni1 0.000(19) 2 2
Co1 O6 Ni1 109.29(12) 2 .
Ni1 O6 Ni1 109.29(12) 2 .
Co1 O6 H4W 109.8 2 .
Ni1 O6 H4W 109.8 2 .
Ni1 O6 H4W 109.8 . .
Co1 O6 H3W 109.8 2 .
Ni1 O6 H3W 109.8 2 .
Ni1 O6 H3W 109.8 . .
H4W O6 H3W 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.4116 .
N1 C11 1.4117 .
N1 Ni1 2.114(2) 7_565
C9 C13 1.4118 .
C9 C10 1.4118 .
C9 C5 1.496(4) .
C10 C11 1.4116 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.4117 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13' C12' 1.3574 .
C13' C9' 1.3575 .
C13' H13' 0.9300 .
C9' C10' 1.3574 .
C9' C5 1.503(4) .
C10' C11' 1.3574 .
C10' H10' 0.9300 .
C11' N1' 1.3575 .
C11' H11' 0.9300 .
N1' C12' 1.3574 .
N1' Co1 2.189(2) 7_565
C12' H12' 0.9300 .
Ni1 O3 1.984(2) 3_455
Ni1 O1 1.991(2) .
Ni1 O4 2.072(2) 4
Ni1 N1 2.114(2) 7_565
Ni1 O5 2.136(3) .
Ni1 O6 2.1595(18) .
C1 C6 1.397(4) .
C1 C2 1.408(4) .
C1 C7 1.490(4) .
C2 C3 1.387(4) .
C2 H2 0.9300 .
C3 C4 1.383(4) .
C3 C8 1.513(4) .
C4 C5 1.397(4) .
C4 H4 0.9300 .
C5 C6 1.382(4) .
C6 H6 0.9300 .
C7 O4 1.250(4) .
C7 O3 1.256(4) .
C8 O2 1.235(4) .
C8 O1 1.254(3) .
O3 Co1 1.984(2) 3_545
O3 Ni1 1.984(2) 3_545
O4 Co1 2.072(2) 4_545
O4 Ni1 2.072(2) 4_545
O5 H2W 0.8501 .
O5 H1W 0.8500 .
O6 Co1 2.1595(18) 2
O6 Ni1 2.1595(18) 2
O6 H4W 0.9700 .
O6 H3W 0.9700 .
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
C13 C9 C10 C11 0.0 . .
C5 C9 C10 C11 171.0(2) . .
C9 C10 C11 N1 0.0 . .
C12 N1 C11 C10 0.0 . .
Ni1 N1 C11 C10 163.20(9) 7_565 .
C11 N1 C12 C13 0.0 . .
Ni1 N1 C12 C13 -162.67(9) 7_565 .
N1 C12 C13 C9 0.0 . .
C10 C9 C13 C12 0.0 . .
C5 C9 C13 C12 -171.1(2) . .
C12' C13' C9' C10' 0.0 . .
C12' C13' C9' C5 178.9(2) . .
C13' C9' C10' C11' 0.0 . .
C5 C9' C10' C11' -178.8(2) . .
C9' C10' C11' N1' 0.0 . .
C10' C11' N1' C12' 0.0 . .
C10' C11' N1' Co1 -178.50(8) . 7_565
C11' N1' C12' C13' 0.0 . .
Co1 N1' C12' C13' 178.21(10) 7_565 .
C9' C13' C12' N1' 0.0 . .
C6 C1 C2 C3 0.6(4) . .
C7 C1 C2 C3 -178.9(3) . .
C1 C2 C3 C4 -2.2(4) . .
C1 C2 C3 C8 178.3(3) . .
C2 C3 C4 C5 1.7(5) . .
C8 C3 C4 C5 -178.8(3) . .
C3 C4 C5 C6 0.5(5) . .
C3 C4 C5 C9 179.6(3) . .
C3 C4 C5 C9' 179.6(3) . .
C13 C9 C5 C6 44.2(3) . .
C10 C9 C5 C6 -126.8(3) . .
C13 C9 C5 C4 -134.9(2) . .
C10 C9 C5 C4 54.1(3) . .
C13 C9 C5 C9' 43.90(15) . .
C10 C9 C5 C9' -127.1(3) . .
C10' C9' C5 C6 -48.7(4) . .
C13' C9' C5 C6 132.5(2) . .
C10' C9' C5 C4 132.2(2) . .
C13' C9' C5 C4 -46.6(3) . .
C10' C9' C5 C9 131.01(16) . .
C13' C9' C5 C9 -47.8(3) . .
C4 C5 C6 C1 -2.2(4) . .
C9 C5 C6 C1 178.6(3) . .
C9' C5 C6 C1 178.6(3) . .
C2 C1 C6 C5 1.7(4) . .
C7 C1 C6 C5 -178.8(3) . .
C6 C1 C7 O4 171.0(3) . .
C2 C1 C7 O4 -9.5(4) . .
C6 C1 C7 O3 -9.0(4) . .
C2 C1 C7 O3 170.5(3) . .
C4 C3 C8 O2 -171.5(3) . .
C2 C3 C8 O2 7.9(4) . .
C4 C3 C8 O1 6.4(4) . .
C2 C3 C8 O1 -174.2(3) . .
O2 C8 O1 Ni1 9.2(5) . .
C3 C8 O1 Ni1 -168.62(19) . .
O3 Ni1 O1 C8 -164.4(9) 3_455 .
O4 Ni1 O1 C8 77.3(3) 4 .
N1 Ni1 O1 C8 170.2(3) 7_565 .
O5 Ni1 O1 C8 -105.3(3) . .
O6 Ni1 O1 C8 -17.7(3) . .
O4 C7 O3 Co1 -4.3(5) . 3_545
C1 C7 O3 Co1 175.8(2) . 3_545
O4 C7 O3 Ni1 -4.3(5) . 3_545
C1 C7 O3 Ni1 175.8(2) . 3_545
O3 C7 O4 Co1 24.0(4) . 4_545
C1 C7 O4 Co1 -156.07(19) . 4_545
O3 C7 O4 Ni1 24.0(4) . 4_545
C1 C7 O4 Ni1 -156.07(19) . 4_545
O3 Ni1 O6 Co1 -40.86(6) 3_455 2
O1 Ni1 O6 Co1 141.93(6) . 2
O4 Ni1 O6 Co1 52.03(7) 4 2
N1 Ni1 O6 Co1 -105.8(5) 7_565 2
O5 Ni1 O6 Co1 -128.59(8) . 2
O3 Ni1 O6 Ni1 -40.86(6) 3_455 2
O1 Ni1 O6 Ni1 141.93(6) . 2
O4 Ni1 O6 Ni1 52.03(7) 4 2
N1 Ni1 O6 Ni1 -105.8(5) 7_565 2
O5 Ni1 O6 Ni1 -128.59(8) . 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 0.360 0.256 1998 547 ' '
