#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:13:29 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348208.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_4348208
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Maity, Dilip Kumar'
'Pachfule, Pradip'
'Colacio, Enrique'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Syntheses, X-ray structures, catalytic activity and magnetic properties
 of two new coordination polymers of Co(ii) and Ni(ii) based on
 benzenedicarboxylate and linear N,N′-donor Schiff base linkers
;
_journal_issue                   5
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              414
_journal_paper_doi               10.1039/C4QI00032C
_journal_volume                  1
_journal_year                    2014
_chemical_formula_sum            'C54 H58 N12 Ni2 O17'
_chemical_formula_weight         1264.54
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 107.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6754(3)
_cell_length_b                   11.3812(3)
_cell_length_c                   27.5363(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      1.55
_cell_volume                     5885.9(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            47291
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0616P)²+9.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5990
_reflns_number_total             6795
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4qi00032c2.cif
_cod_data_source_block           DG2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348208
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
C1 C 0.95037(13) -0.0939(2) 0.64944(9) 0.0368(5) Uani 1 1 d .
H1 H 0.9057 -0.1010 0.6257 0.044 Uiso 1 1 calc R
C1S C 1.4694(4) -0.8917(6) 0.9556(3) 0.148(3) Uani 1 1 d .
H1SA H 1.4195 -0.9098 0.9460 0.222 Uiso 1 1 calc R
H1SB H 1.4829 -0.8512 0.9876 0.222 Uiso 1 1 calc R
H1SC H 1.4962 -0.9632 0.9586 0.222 Uiso 1 1 calc R
C2 C 0.98490(14) -0.1945(2) 0.67110(10) 0.0409(5) Uani 1 1 d .
H2 H 0.9642 -0.2677 0.6616 0.049 Uiso 1 1 calc R
C3 C 1.05127(14) -0.1856(2) 0.70736(10) 0.0392(5) Uani 1 1 d .
C4 C 1.07984(13) -0.0740(2) 0.71973(9) 0.0401(5) Uani 1 1 d .
H4 H 1.1239 -0.0644 0.7440 0.048 Uiso 1 1 calc R
C5 C 1.04239(12) 0.0218(2) 0.69576(9) 0.0365(5) Uani 1 1 d .
H5 H 1.0624 0.0960 0.7040 0.044 Uiso 1 1 calc R
C6 C 1.08956(15) -0.2908(3) 0.73133(11) 0.0475(6) Uani 1 1 d .
H6 H 1.0730 -0.3646 0.7187 0.057 Uiso 1 1 calc R
C7 C 1.23352(16) -0.3826(3) 0.82071(12) 0.0526(7) Uani 1 1 d .
H7 H 1.2503 -0.3081 0.8322 0.063 Uiso 1 1 calc R
C8 C 1.27596(14) -0.4858(3) 0.84284(11) 0.0463(6) Uani 1 1 d .
C9 C 1.33694(15) -0.4709(3) 0.88365(12) 0.0536(7) Uani 1 1 d .
H9 H 1.3491 -0.3968 0.8979 0.064 Uiso 1 1 calc R
C10 C 1.37917(16) -0.5662(3) 0.90289(13) 0.0597(8) Uani 1 1 d .
H10 H 1.4198 -0.5544 0.9302 0.072 Uiso 1 1 calc R
C11 C 1.30526(17) -0.6887(3) 0.84548(13) 0.0560(7) Uani 1 1 d .
H11 H 1.2939 -0.7640 0.8324 0.067 Uiso 1 1 calc R
C12 C 1.26024(16) -0.5984(3) 0.82393(12) 0.0509(7) Uani 1 1 d .
H12 H 1.2196 -0.6127 0.7969 0.061 Uiso 1 1 calc R
C13 C 0.79736(13) 0.3069(2) 0.56507(9) 0.0373(5) Uani 1 1 d .
H13 H 0.7757 0.2336 0.5627 0.045 Uiso 1 1 calc R
C14 C 0.75754(13) 0.3999(2) 0.53948(10) 0.0398(5) Uani 1 1 d .
H14 H 0.7104 0.3888 0.5203 0.048 Uiso 1 1 calc R
C15 C 0.78837(13) 0.5097(2) 0.54267(9) 0.0372(5) Uani 1 1 d .
C16 C 0.85892(14) 0.5210(2) 0.57153(12) 0.0483(7) Uani 1 1 d .
H16 H 0.8816 0.5936 0.5747 0.058 Uiso 1 1 calc R
C17 C 0.89509(14) 0.4230(2) 0.59554(11) 0.0465(6) Uani 1 1 d .
H17 H 0.9426 0.4316 0.6145 0.056 Uiso 1 1 calc R
C18 C 0.74646(14) 0.6096(2) 0.51560(10) 0.0420(6) Uani 1 1 d .
H18 H 0.6983 0.5993 0.4988 0.050 Uiso 1 1 calc R
C19 C 0.80017(11) 0.06434(19) 0.65814(9) 0.0305(4) Uani 1 1 d .
C20 C 0.73537(11) -0.0144(2) 0.64438(9) 0.0317(5) Uani 1 1 d .
C21 C 0.69737(13) -0.0344(2) 0.67841(10) 0.0408(6) Uani 1 1 d .
H21 H 0.7120 0.0002 0.7104 0.049 Uiso 1 1 calc R
C22 C 0.63745(13) -0.1058(2) 0.66520(10) 0.0410(6) Uani 1 1 d .
H22 H 0.6124 -0.1188 0.6885 0.049 Uiso 1 1 calc R
C23 C 0.61483(12) -0.1577(2) 0.61781(9) 0.0333(5) Uani 1 1 d .
C24 C 0.65362(15) -0.1389(3) 0.58388(10) 0.0477(7) Uani 1 1 d .
H24 H 0.6396 -0.1745 0.5520 0.057 Uiso 1 1 calc R
C25 C 0.71300(14) -0.0674(3) 0.59730(10) 0.0482(7) Uani 1 1 d .
H25 H 0.7383 -0.0548 0.5742 0.058 Uiso 1 1 calc R
C26 C 0.54921(11) -0.2350(2) 0.60260(9) 0.0335(5) Uani 1 1 d .
N1 N 0.97789(10) 0.01348(17) 0.66082(7) 0.0325(4) Uani 1 1 d .
N2 N 1.14452(13) -0.2826(2) 0.76880(9) 0.0529(6) Uani 1 1 d .
N3 N 1.17455(13) -0.3923(2) 0.78628(9) 0.0504(6) Uani 1 1 d .
N4 N 1.36507(14) -0.6740(2) 0.88461(12) 0.0601(7) Uani 1 1 d .
N5 N 0.86556(10) 0.31646(17) 0.59310(8) 0.0336(4) Uani 1 1 d .
N6 N 0.77450(12) 0.7091(2) 0.51469(9) 0.0477(5) Uani 1 1 d .
O1 O 0.82953(8) 0.07996(14) 0.62361(6) 0.0343(4) Uani 1 1 d .
O1S O 1.48289(18) -0.8229(3) 0.91976(14) 0.1004(10) Uani 1 1 d .
H1S H 1.4467 -0.7870 0.9045 0.151 Uiso 1 1 calc R
O2 O 0.81923(9) 0.10886(17) 0.70133(7) 0.0430(4) Uani 1 1 d .
O1W O 0.91401(9) 0.10362(15) 0.55414(6) 0.0373(4) Uani 1 1 d .
H1WA H 0.9183 0.0310 0.5460 0.056 Uiso 1 1 d R
H1WB H 0.9055 0.1469 0.5271 0.056 Uiso 1 1 d R
O3 O 0.53132(11) -0.2794(2) 0.55924(8) 0.0585(6) Uani 1 1 d .
O2W O 0.93271(9) 0.22750(16) 0.70221(6) 0.0391(4) Uani 1 1 d .
H2WA H 0.9000 0.1976 0.7134 0.059 Uiso 1 1 d R
H2WB H 0.9286 0.3029 0.7018 0.059 Uiso 1 1 d R
O4 O 0.51663(8) -0.24829(15) 0.63511(6) 0.0342(4) Uani 1 1 d .
O3W O 0.56120(15) -0.3727(2) 0.47303(10) 0.0684(6) Uani 1 1 d G
H3WA H 0.5630 -0.3537 0.5032 0.103 Uiso 1 1 d G
H3WB H 0.5462 -0.3147 0.4533 0.103 Uiso 1 1 d G
Ni1 Ni 0.922684(13) 0.16503(2) 0.627856(10) 0.02724(10) Uani 1 1 d .
O4W O 0.9418(2) 0.4648(4) 0.71153(18) 0.0628(12) 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'
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
N1 C1 C2 123.2(2) . .
C1 C2 C3 119.2(2) . .
C4 C3 C2 117.9(2) . .
C4 C3 C6 121.4(2) . .
C2 C3 C6 120.7(2) . .
C5 C4 C3 119.3(2) . .
N1 C5 C4 123.0(2) . .
N2 C6 C3 120.7(3) . .
N3 C7 C8 121.5(3) . .
C12 C8 C9 117.4(3) . .
C12 C8 C7 123.4(3) . .
C9 C8 C7 119.1(3) . .
C10 C9 C8 119.5(3) . .
N4 C10 C9 123.5(3) . .
N4 C11 C12 123.4(3) . .
C11 C12 C8 119.2(3) . .
N5 C13 C14 123.5(2) . .
C13 C14 C15 119.4(2) . .
C14 C15 C16 117.9(2) . .
C14 C15 C18 119.9(2) . .
C16 C15 C18 122.3(2) . .
C17 C16 C15 119.0(2) . .
N5 C17 C16 123.6(2) . .
N6 C18 C15 121.4(2) . .
O2 C19 O1 126.0(2) . .
O2 C19 C20 118.2(2) . .
O1 C19 C20 115.8(2) . .
C25 C20 C21 118.7(2) . .
C25 C20 C19 120.3(2) . .
C21 C20 C19 121.0(2) . .
C20 C21 C22 120.6(2) . .
C23 C22 C21 120.5(2) . .
C22 C23 C24 118.9(2) . .
C22 C23 C26 121.2(2) . .
C24 C23 C26 119.9(2) . .
C25 C24 C23 120.1(2) . .
C20 C25 C24 121.2(2) . .
O3 C26 O4 125.1(2) . .
O3 C26 C23 118.3(2) . .
O4 C26 C23 116.6(2) . .
C1 N1 C5 117.5(2) . .
C1 N1 Ni1 122.02(15) . .
C5 N1 Ni1 120.49(16) . .
C6 N2 N3 112.8(3) . .
C7 N3 N2 112.2(3) . .
C10 N4 C11 116.9(3) . .
C17 N5 C13 116.7(2) . .
C17 N5 Ni1 123.33(16) . .
C13 N5 Ni1 119.93(16) . .
C18 N6 N6 112.0(3) . 7_666
C19 O1 Ni1 128.79(15) . .
C26 O4 Ni1 128.69(15) . 3_445
O1 Ni1 O4 177.72(6) . 3
O1 Ni1 N1 88.57(7) . .
O4 Ni1 N1 91.03(7) 3 .
O1 Ni1 O1W 88.51(6) . .
O4 Ni1 O1W 93.74(6) 3 .
N1 Ni1 O1W 91.54(7) . .
O1 Ni1 O2W 92.17(6) . .
O4 Ni1 O2W 85.58(6) 3 .
N1 Ni1 O2W 88.32(7) . .
O1W Ni1 O2W 179.30(6) . .
O1 Ni1 N5 90.78(7) . .
O4 Ni1 N5 89.66(7) 3 .
N1 Ni1 N5 178.79(8) . .
O1W Ni1 N5 87.42(7) . .
O2W Ni1 N5 92.72(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.336(3) .
C1 C2 1.373(3) .
C1S O1S 1.346(7) .
C2 C3 1.391(4) .
C3 C4 1.389(4) .
C3 C6 1.463(4) .
C4 C5 1.370(3) .
C5 N1 1.348(3) .
C6 N2 1.256(4) .
C7 N3 1.266(4) .
C7 C8 1.465(4) .
C8 C12 1.383(4) .
C8 C9 1.388(4) .
C9 C10 1.373(4) .
C10 N4 1.324(4) .
C11 N4 1.348(4) .
C11 C12 1.371(4) .
C13 N5 1.338(3) .
C13 C14 1.379(3) .
C14 C15 1.380(4) .
C15 C16 1.385(4) .
C15 C18 1.470(3) .
C16 C17 1.381(4) .
C17 N5 1.338(3) .
C18 N6 1.264(4) .
C19 O2 1.244(3) .
C19 O1 1.263(3) .
C19 C20 1.511(3) .
C20 C25 1.378(4) .
C20 C21 1.381(3) .
C21 C22 1.388(3) .
C22 C23 1.380(3) .
C23 C24 1.388(3) .
C23 C26 1.515(3) .
C24 C25 1.381(3) .
C26 O3 1.247(3) .
C26 O4 1.256(3) .
N1 Ni1 2.0954(19) .
N2 N3 1.404(3) .
N5 Ni1 2.1234(19) .
N6 N6 1.408(4) 7_666
O1 Ni1 2.0452(14) .
O1W Ni1 2.1051(17) .
O2W Ni1 2.1202(17) .
O4 Ni1 2.0518(14) 3_445
Ni1 O4 2.0518(15) 3
