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#$Date: 2016-03-25 15:50:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179939 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/34/7023426.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_7023426
loop_
_publ_author_name
'Ghosh, Soumavo'
'Mukherjee, Sandip'
'Seth, Piya'
'Mukherjee, Partha Sarathi'
'Ghosh, Ashutosh'
_publ_section_title
;
 Solvent-templated supramolecular isomerism in 2D coordination polymer
 constructed by Ni(II)2Co(II) nodes and dicyanamido spacers: drastic
 change in magnetic behaviours.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13554
_journal_page_last               13564
_journal_paper_doi               10.1039/c3dt51326b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C38 H32 Co N10 Ni2 O4, C2 H3 N'
_chemical_formula_sum            'C40 H35 Co N11 Ni2 O4'
_chemical_formula_weight         910.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_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                   10.453(5)
_cell_length_b                   10.453(5)
_cell_length_c                   35.841(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.03
_cell_volume                     3916(3)
_computing_cell_refinement       'Bruker SMART APEX2'
_computing_data_collection       'Bruker SMART APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.03'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0672
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            26677
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3898
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+1.3038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                3536
_reflns_number_total             3898
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51326b.txt
_cod_data_source_block           1b
_cod_database_code               7023426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.03610(4) 0.03610(4) 0.0000 0.02930(15) Uani 1 2 d S
Ni1 Ni -0.12356(4) 0.27170(4) 0.003286(13) 0.03733(14) Uani 1 1 d .
O1 O 0.0408(2) 0.2204(2) -0.02032(6) 0.0367(5) Uani 1 1 d .
N2 N -0.2946(3) 0.2695(3) 0.02938(10) 0.0498(8) Uani 1 1 d .
O2 O -0.0555(2) 0.1449(2) 0.04048(6) 0.0377(5) Uani 1 1 d .
N3 N -0.1444(3) 0.0208(4) -0.02493(10) 0.0516(8) Uani 1 1 d .
N1 N -0.1842(4) 0.3436(3) -0.04605(9) 0.0529(9) Uani 1 1 d .
C1 C -0.1018(4) 0.1136(4) 0.07316(9) 0.0399(7) Uani 1 1 d .
C5 C -0.2667(5) 0.1163(6) 0.12037(14) 0.0754(15) Uani 1 1 d .
H5 H -0.3468 0.1436 0.1284 0.091 Uiso 1 1 calc R
C14 C 0.2134(5) 0.3504(5) -0.11638(11) 0.0673(13) Uani 1 1 d .
H14 H 0.2529 0.3781 -0.1382 0.081 Uiso 1 1 calc R
C13 C 0.0887(5) 0.3755(5) -0.11011(11) 0.0574(11) Uani 1 1 d .
H13 H 0.0430 0.4215 -0.1279 0.069 Uiso 1 1 calc R
C10 C -0.3176(6) 0.3859(7) -0.05131(14) 0.088(2) Uani 1 1 d .
H10A H -0.3223 0.4769 -0.0461 0.105 Uiso 1 1 calc R
H10B H -0.3406 0.3736 -0.0773 0.105 Uiso 1 1 calc R
C12 C 0.0252(4) 0.3347(4) -0.07755(10) 0.0465(9) Uani 1 1 d .
C4 C -0.1949(5) 0.0423(6) 0.14387(13) 0.0774(16) Uani 1 1 d .
H4 H -0.2267 0.0178 0.1670 0.093 Uiso 1 1 calc R
C17 C 0.0944(4) 0.2650(3) -0.05074(9) 0.0380(8) Uani 1 1 d .
C16 C 0.2236(4) 0.2404(4) -0.05746(10) 0.0441(8) Uani 1 1 d .
H16 H 0.2711 0.1950 -0.0400 0.053 Uiso 1 1 calc R
C9 C -0.4113(5) 0.3209(6) -0.02830(18) 0.0828(18) Uani 1 1 d .
H9A H -0.4052 0.2300 -0.0335 0.099 Uiso 1 1 calc R
H9B H -0.4955 0.3485 -0.0363 0.099 Uiso 1 1 calc R
C6 C -0.2252(4) 0.1525(4) 0.08501(11) 0.0527(9) Uani 1 1 d .
C11 C -0.1092(5) 0.3638(4) -0.07391(10) 0.0541(11) Uani 1 1 d .
H11 H -0.1467 0.4025 -0.0945 0.065 Uiso 1 1 calc R
C18 C -0.2459(4) 0.0014(4) -0.03616(9) 0.0419(8) Uani 1 1 d .
C15 C 0.2818(4) 0.2827(5) -0.08970(11) 0.0558(10) Uani 1 1 d .
H15 H 0.3680 0.2655 -0.0936 0.067 Uiso 1 1 calc R
C2 C -0.0283(4) 0.0404(4) 0.09792(10) 0.0452(8) Uani 1 1 d .
H2 H 0.0536 0.0150 0.0909 0.054 Uiso 1 1 calc R
C7 C -0.3127(4) 0.2210(5) 0.06167(13) 0.0602(11) Uani 1 1 d .
H7 H -0.3944 0.2318 0.0714 0.072 Uiso 1 1 calc R
C8 C -0.4035(5) 0.3381(5) 0.01269(13) 0.0675(13) Uani 1 1 d .
H8A H -0.3956 0.4286 0.0182 0.081 Uiso 1 1 calc R
H8B H -0.4822 0.3077 0.0240 0.081 Uiso 1 1 calc R
C3 C -0.0745(5) 0.0049(5) 0.13258(11) 0.0584(11) Uani 1 1 d .
H3 H -0.0241 -0.0445 0.1484 0.070 Uiso 1 1 calc R
N4 N -0.3536(3) -0.0174(4) -0.05311(8) 0.0550(9) Uani 1 1 d .
N5 N -0.0671(3) 0.4406(3) 0.02510(10) 0.0497(8) Uani 1 1 d .
C19 C -0.0442(4) 0.5398(4) 0.03619(10) 0.0438(9) Uani 1 1 d .
C51 C -0.1435(13) -0.3034(12) -0.0577(4) 0.102(4) Uani 0.50 1 d P
H51A H -0.0945 -0.2261 -0.0555 0.154 Uiso 0.50 1 calc PR
H51B H -0.1879 -0.3041 -0.0811 0.154 Uiso 0.50 1 calc PR
H51C H -0.0872 -0.3758 -0.0563 0.154 Uiso 0.50 1 calc PR
N50 N -0.3095(6) -0.3095(6) 0.0000 0.120(3) Uani 1 2 d S
C50 C -0.2347(11) -0.3097(12) -0.0277(3) 0.080(3) Uani 0.50 1 d P
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
O1 Co1 O1 94.62(14) 6 .
O1 Co1 O2 75.29(9) 6 6
O1 Co1 O2 99.83(9) . 6
O1 Co1 O2 99.83(9) 6 .
O1 Co1 O2 75.29(9) . .
O2 Co1 O2 172.97(15) 6 .
O1 Co1 N3 86.67(12) 6 6
O1 Co1 N3 174.49(12) . 6
O2 Co1 N3 85.68(12) 6 6
O2 Co1 N3 99.21(12) . 6
O1 Co1 N3 174.49(12) 6 .
O1 Co1 N3 86.67(12) . .
O2 Co1 N3 99.21(12) 6 .
O2 Co1 N3 85.68(12) . .
N3 Co1 N3 92.6(2) 6 .
O1 Co1 Ni1 119.37(7) 6 .
O1 Co1 Ni1 41.74(7) . .
O2 Co1 Ni1 135.69(7) 6 .
O2 Co1 Ni1 42.38(6) . .
N3 Co1 Ni1 133.30(11) 6 .
N3 Co1 Ni1 64.84(11) . .
O1 Co1 Ni1 41.74(7) 6 6
O1 Co1 Ni1 119.37(7) . 6
O2 Co1 Ni1 42.38(6) 6 6
O2 Co1 Ni1 135.69(7) . 6
N3 Co1 Ni1 64.84(11) 6 6
N3 Co1 Ni1 133.30(11) . 6
Ni1 Co1 Ni1 158.26(3) . 6
O1 Ni1 O2 78.37(9) . .
O1 Ni1 N2 163.64(12) . .
O2 Ni1 N2 89.94(12) . .
O1 Ni1 N5 98.54(13) . .
O2 Ni1 N5 102.50(12) . .
N2 Ni1 N5 95.12(15) . .
O1 Ni1 N1 89.94(12) . .
O2 Ni1 N1 159.31(12) . .
N2 Ni1 N1 97.57(15) . .
N5 Ni1 N1 96.02(14) . .
O1 Ni1 Co1 43.59(7) . .
O2 Ni1 Co1 44.13(7) . .
N2 Ni1 Co1 120.37(10) . .
N5 Ni1 Co1 125.10(10) . .
N1 Ni1 Co1 116.64(10) . .
C17 O1 Ni1 128.8(2) . .
C17 O1 Co1 129.6(2) . .
Ni1 O1 Co1 94.67(10) . .
C7 N2 C8 116.5(4) . .
C7 N2 Ni1 123.7(3) . .
C8 N2 Ni1 119.4(3) . .
C1 O2 Ni1 128.8(2) . .
C1 O2 Co1 131.2(2) . .
Ni1 O2 Co1 93.49(10) . .
C18 N3 Co1 172.7(4) . .
C11 N1 C10 115.3(4) . .
C11 N1 Ni1 123.2(3) . .
C10 N1 Ni1 121.3(3) . .
O2 C1 C2 120.0(3) . .
O2 C1 C6 122.2(3) . .
C2 C1 C6 117.8(3) . .
C4 C5 C6 122.9(5) . .
C13 C14 C15 118.8(4) . .
C14 C13 C12 122.3(4) . .
C9 C10 N1 115.2(5) . .
C17 C12 C13 118.7(4) . .
C17 C12 C11 123.3(4) . .
C13 C12 C11 118.0(4) . .
C5 C4 C3 118.7(4) . .
O1 C17 C16 119.4(3) . .
O1 C17 C12 122.2(3) . .
C16 C17 C12 118.4(3) . .
C15 C16 C17 120.8(4) . .
C10 C9 C8 118.0(5) . .
C5 C6 C1 118.6(4) . .
C5 C6 C7 118.0(4) . .
C1 C6 C7 123.3(4) . .
N1 C11 C12 129.0(4) . .
N3 C18 N4 172.4(4) . .
C16 C15 C14 120.9(5) . .
C3 C2 C1 121.5(4) . .
N2 C7 C6 129.3(4) . .
N2 C8 C9 112.7(4) . .
C4 C3 C2 120.4(4) . .
C18 N4 C19 124.1(3) . 6_455
C19 N5 Ni1 174.4(3) . .
N5 C19 N4 172.6(4) . 6_565
C50 N50 C50 128.2(14) 6 .
N50 C50 C51 175.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.060(2) 6
Co1 O1 2.060(2) .
Co1 O2 2.077(2) 6
Co1 O2 2.077(2) .
Co1 N3 2.094(3) 6
Co1 N3 2.094(3) .
Co1 Ni1 2.9772(15) .
Co1 Ni1 2.9772(15) 6
Ni1 O1 1.989(3) .
Ni1 O2 2.010(2) .
Ni1 N2 2.018(3) .
Ni1 N5 2.019(3) .
Ni1 N1 2.024(3) .
O1 C17 1.312(4) .
N2 C7 1.277(5) .
N2 C8 1.472(5) .
O2 C1 1.309(4) .
N3 C18 1.153(5) .
N1 C11 1.287(6) .
N1 C10 1.475(6) .
C1 C2 1.402(5) .
C1 C6 1.417(5) .
C5 C4 1.367(7) .
C5 C6 1.392(6) .
C14 C13 1.348(7) .
C14 C15 1.388(7) .
C13 C12 1.409(6) .
C10 C9 1.450(9) .
C12 C17 1.406(5) .
C12 C11 1.443(7) .
C4 C3 1.379(7) .
C17 C16 1.396(6) .
C16 C15 1.378(5) .
C9 C8 1.482(8) .
C6 C7 1.431(6) .
C18 N4 1.294(5) .
C2 C3 1.384(5) .
N4 C19 1.299(5) 6_455
N5 C19 1.136(5) .
C19 N4 1.299(5) 6_565
C51 C50 1.438(16) .
N50 C50 1.263(12) 6
N50 C50 1.263(12) .
