#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:10:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233230 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235694.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_7235694
loop_
_publ_author_name
'Xu, Bo'
'Sun, Yi-Qiang'
'Li, Jie'
'Li, Cun-Cheng'
_publ_section_title
;
 Structural and functional studies on coordination polymers based on
 5-tert-butylisophthalic acid and N,N′-bis-(4-pyridylmethyl)
 piperazine
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              25588
_journal_paper_doi               10.1039/c4ra03569k
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C36 H42 N6 Ni O6'
_chemical_formula_weight         713.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 105.175(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0054(3)
_cell_length_b                   17.5194(5)
_cell_length_c                   19.5049(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3629.57(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36444
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.8437
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0433
_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)+(0.0577P)²+3.3442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                6313
_reflns_number_total             7399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03569k2.cif
_cod_data_source_block           f:\keyan\struct~1\nitbip\01
_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_cell_volume        3629.57(17)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7235694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.81208(2) 0.220384(16) 0.113449(14) 0.02188(10) Uani 1 1 d .
O2 O 1.10993(16) 0.28231(11) 0.18897(9) 0.0418(5) Uani 1 1 d .
O1W O 0.87263(15) 0.30550(10) 0.19098(8) 0.0330(4) Uani 1 1 d .
O3 O 1.63132(14) 0.21026(10) 0.12146(9) 0.0321(4) Uani 1 1 d .
N1 N 0.77631(17) 0.13014(11) 0.03625(9) 0.0263(4) Uani 1 1 d .
O1 O 0.98312(14) 0.23162(9) 0.09125(8) 0.0292(4) Uani 1 1 d .
N2 N 0.6455(2) -0.01950(12) -0.19039(11) 0.0341(5) Uani 1 1 d .
O4 O 1.57627(18) 0.27204(14) 0.20826(11) 0.0606(7) Uani 1 1 d .
N6 N 0.9643(2) -0.00807(11) 0.42409(11) 0.0362(5) Uani 1 1 d .
N3 N 0.4531(2) -0.02670(12) -0.32196(11) 0.0366(5) Uani 1 1 d .
C4 C 1.41831(19) 0.24362(12) 0.10327(12) 0.0249(4) Uani 1 1 d .
N5 N 0.87452(17) 0.13734(11) 0.19216(10) 0.0279(4) Uani 1 1 d .
C6 C 1.3927(2) 0.22862(13) 0.03063(12) 0.0288(5) Uani 1 1 d .
H013 H 1.4594 0.2212 0.0103 0.035 Uiso 1 1 calc R
C8 C 1.2695(2) 0.22441(13) -0.01220(12) 0.0294(5) Uani 1 1 d .
C25 C 0.3237(2) -0.14350(15) -0.41880(13) 0.0367(6) Uani 1 1 d .
H015 H 0.3331 -0.1516 -0.3706 0.044 Uiso 1 1 calc R
C3 C 1.32004(19) 0.25551(12) 0.13434(12) 0.0235(4) Uani 1 1 d .
H016 H 1.3368 0.2681 0.1822 0.028 Uiso 1 1 calc R
C7 C 1.1730(2) 0.23342(13) 0.02115(12) 0.0278(5) Uani 1 1 d .
H017 H 1.0900 0.2293 -0.0059 0.033 Uiso 1 1 calc R
C35 C 0.9754(3) -0.07403(14) 0.47143(14) 0.0410(6) Uani 1 1 d .
H01A H 1.0595 -0.0952 0.4805 0.049 Uiso 1 1 calc R
H01B H 0.9160 -0.1131 0.4487 0.049 Uiso 1 1 calc R
N4 N 0.26496(17) -0.19419(11) -0.53703(10) 0.0286(4) Uani 1 1 d .
C2 C 1.19615(19) 0.24844(12) 0.09344(11) 0.0236(4) Uani 1 1 d .
C24 C 0.3556(2) -0.07353(15) -0.44230(13) 0.0337(5) Uani 1 1 d .
C17 C 0.7295(2) 0.01133(13) -0.06338(12) 0.0320(5) Uani 1 1 d .
C14 C 0.8358(2) 0.05556(16) -0.05251(14) 0.0400(6) Uani 1 1 d .
H023 H 0.8941 0.0465 -0.0785 0.048 Uiso 1 1 calc R
C18 C 0.7017(3) -0.05042(15) -0.11899(13) 0.0401(6) Uani 1 1 d .
H02A H 0.7792 -0.0769 -0.1189 0.048 Uiso 1 1 calc R
H02B H 0.6444 -0.0872 -0.1073 0.048 Uiso 1 1 calc R
C20 C 0.5816(3) -0.05129(17) -0.31662(14) 0.0429(6) Uani 1 1 d .
H02C H 0.6302 -0.0088 -0.3272 0.051 Uiso 1 1 calc R
H02D H 0.5812 -0.0913 -0.3510 0.051 Uiso 1 1 calc R
C5 C 1.5531(2) 0.24327(14) 0.14847(13) 0.0288(5) Uani 1 1 d .
C23 C 0.3880(3) -0.00520(16) -0.39418(14) 0.0413(6) Uani 1 1 d .
H02E H 0.4409 0.0291 -0.4127 0.050 Uiso 1 1 calc R
H02F H 0.3113 0.0219 -0.3938 0.050 Uiso 1 1 calc R
C36 C 1.0504(3) 0.05127(14) 0.45944(14) 0.0401(6) Uani 1 1 d .
H02G H 1.0416 0.0955 0.4287 0.048 Uiso 1 1 calc R
H02H H 1.1363 0.0330 0.4683 0.048 Uiso 1 1 calc R
C26 C 0.2782(2) -0.20094(15) -0.46680(13) 0.0347(5) Uani 1 1 d .
H029 H 0.2553 -0.2469 -0.4497 0.042 Uiso 1 1 calc R
C19 C 0.6413(3) -0.08052(16) -0.24277(14) 0.0413(6) Uani 1 1 d .
H03A H 0.5931 -0.1233 -0.2324 0.050 Uiso 1 1 calc R
H03B H 0.7260 -0.0982 -0.2399 0.050 Uiso 1 1 calc R
C33 C 0.9512(2) 0.02837(14) 0.29986(12) 0.0351(5) Uani 1 1 d .
C9 C 1.2404(3) 0.21055(17) -0.09263(13) 0.0401(6) Uani 1 1 d .
C30 C 0.8545(3) 0.07882(17) 0.29871(15) 0.0481(7) Uani 1 1 d .
H033 H 0.8129 0.0771 0.3345 0.058 Uiso 1 1 calc R
C28 C 0.3037(2) -0.12829(15) -0.55900(13) 0.0342(5) Uani 1 1 d .
H034 H 0.3007 -0.1232 -0.6069 0.041 Uiso 1 1 calc R
C27 C 0.3478(2) -0.06773(15) -0.51440(13) 0.0368(6) Uani 1 1 d .
H035 H 0.3724 -0.0229 -0.5325 0.044 Uiso 1 1 calc R
C13 C 0.8558(2) 0.11327(16) -0.00298(14) 0.0392(6) Uani 1 1 d .
H036 H 0.9288 0.1422 0.0036 0.047 Uiso 1 1 calc R
C29 C 0.8190(3) 0.13166(16) 0.24493(13) 0.0412(6) Uani 1 1 d .
H037 H 0.7533 0.1649 0.2455 0.049 Uiso 1 1 calc R
C1 C 1.08905(19) 0.25504(13) 0.12832(11) 0.0249(4) Uani 1 1 d .
C31 C 0.9680(2) 0.08841(16) 0.19287(14) 0.0421(6) Uani 1 1 d .
H039 H 1.0077 0.0911 0.1563 0.051 Uiso 1 1 calc R
O2W O 1.7594(2) 0.3507(3) 0.29632(17) 0.1243(16) Uani 1 1 d .
C32 C 1.0084(3) 0.03426(16) 0.24479(14) 0.0450(7) Uani 1 1 d .
H041 H 1.0741 0.0016 0.2429 0.054 Uiso 1 1 calc R
C22 C 0.4556(3) 0.03516(17) -0.27130(15) 0.0466(7) Uani 1 1 d .
H04A H 0.3703 0.0520 -0.2744 0.056 Uiso 1 1 calc R
H04B H 0.5023 0.0781 -0.2827 0.056 Uiso 1 1 calc R
C16 C 0.6500(3) 0.02717(18) -0.02164(17) 0.0536(8) Uani 1 1 d .
H043 H 0.5779 -0.0022 -0.0261 0.064 Uiso 1 1 calc R
C21 C 0.5167(3) 0.00784(17) -0.19703(15) 0.0451(7) Uani 1 1 d .
H04C H 0.5188 0.0493 -0.1638 0.054 Uiso 1 1 calc R
H04D H 0.4669 -0.0332 -0.1849 0.054 Uiso 1 1 calc R
C34 C 0.9895(3) -0.03111(16) 0.35700(14) 0.0481(7) Uani 1 1 d .
H04E H 0.9443 -0.0780 0.3408 0.058 Uiso 1 1 calc R
H04F H 1.0787 -0.0414 0.3651 0.058 Uiso 1 1 calc R
C15 C 0.6753(3) 0.08611(17) 0.02696(15) 0.0446(7) Uani 1 1 d .
H046 H 0.6192 0.0953 0.0543 0.054 Uiso 1 1 calc R
C10 C 1.1447(8) 0.1503(5) -0.1156(3) 0.194(5) Uani 1 1 d .
H04G H 1.0642 0.1692 -0.1128 0.233 Uiso 1 1 calc R
H04H H 1.1673 0.1066 -0.0853 0.233 Uiso 1 1 calc R
H04I H 1.1403 0.1361 -0.1637 0.233 Uiso 1 1 calc R
C11 C 1.3535(6) 0.1882(6) -0.1161(2) 0.208(5) Uani 1 1 d .
H04J H 1.3308 0.1819 -0.1667 0.250 Uiso 1 1 calc R
H04K H 1.3862 0.1409 -0.0938 0.250 Uiso 1 1 calc R
H04L H 1.4165 0.2272 -0.1028 0.250 Uiso 1 1 calc R
C12 C 1.1912(10) 0.2803(3) -0.1309(2) 0.184(4) Uani 1 1 d .
H04M H 1.2519 0.3206 -0.1171 0.221 Uiso 1 1 calc R
H04N H 1.1144 0.2947 -0.1196 0.221 Uiso 1 1 calc R
H04O H 1.1748 0.2716 -0.1811 0.221 Uiso 1 1 calc R
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
O3 Ni1 O1 172.43(6) 1_455 .
O3 Ni1 N5 91.30(7) 1_455 .
O1 Ni1 N5 94.49(7) . .
O3 Ni1 O1W 97.94(6) 1_455 .
O1 Ni1 O1W 87.03(6) . .
N5 Ni1 O1W 89.09(7) . .
O3 Ni1 N4 84.10(7) 1_455 2_654
O1 Ni1 N4 90.23(7) . 2_654
N5 Ni1 N4 175.11(7) . 2_654
O1W Ni1 N4 89.89(7) . 2_654
O3 Ni1 N1 89.21(7) 1_455 .
O1 Ni1 N1 86.13(6) . .
N5 Ni1 N1 88.13(7) . .
O1W Ni1 N1 172.39(7) . .
N4 Ni1 N1 93.47(7) 2_654 .
C5 O3 Ni1 140.95(16) . 1_655
C15 N1 C13 116.3(2) . .
C15 N1 Ni1 121.16(16) . .
C13 N1 Ni1 122.45(15) . .
C1 O1 Ni1 131.98(14) . .
C21 N2 C19 108.7(2) . .
C21 N2 C18 111.1(2) . .
C19 N2 C18 108.6(2) . .
C36 N6 C34 111.7(2) . .
C36 N6 C35 109.2(2) . .
C34 N6 C35 110.0(2) . .
C23 N3 C20 111.7(2) . .
C23 N3 C22 112.3(2) . .
C20 N3 C22 109.0(2) . .
C3 C4 C6 119.9(2) . .
C3 C4 C5 120.2(2) . .
C6 C4 C5 119.79(19) . .
C29 N5 C31 116.9(2) . .
C29 N5 Ni1 119.29(16) . .
C31 N5 Ni1 123.83(16) . .
C4 C6 C8 121.6(2) . .
C7 C8 C6 117.1(2) . .
C7 C8 C9 121.0(2) . .
C6 C8 C9 121.9(2) . .
C26 C25 C24 120.0(2) . .
C4 C3 C2 119.6(2) . .
C2 C7 C8 122.4(2) . .
N6 C35 C36 110.6(2) . 3_756
C28 N4 C26 116.3(2) . .
C28 N4 Ni1 118.98(15) . 2_644
C26 N4 Ni1 124.70(17) . 2_644
C7 C2 C3 119.32(19) . .
C7 C2 C1 120.87(19) . .
C3 C2 C1 119.80(19) . .
C25 C24 C27 116.5(2) . .
C25 C24 C23 122.4(2) . .
C27 C24 C23 121.0(2) . .
C16 C17 C14 116.4(2) . .
C16 C17 C18 122.2(2) . .
C14 C17 C18 121.4(2) . .
C17 C14 C13 119.8(2) . .
N2 C18 C17 111.9(2) . .
N3 C20 C19 110.0(2) . .
O4 C5 O3 126.0(2) . .
O4 C5 C4 118.5(2) . .
O3 C5 C4 115.5(2) . .
N3 C23 C24 112.0(2) . .
N6 C36 C35 111.3(2) . 3_756
N4 C26 C25 123.5(2) . .
N2 C19 C20 110.1(2) . .
C30 C33 C32 116.5(2) . .
C30 C33 C34 121.4(2) . .
C32 C33 C34 122.1(2) . .
C12 C9 C10 107.6(6) . .
C12 C9 C11 107.0(5) . .
C10 C9 C11 107.8(5) . .
C12 C9 C8 109.9(3) . .
C10 C9 C8 111.4(3) . .
C11 C9 C8 112.9(3) . .
C33 C30 C29 120.5(2) . .
N4 C28 C27 123.4(2) . .
C28 C27 C24 120.1(2) . .
N1 C13 C14 123.7(2) . .
N5 C29 C30 122.9(2) . .
O2 C1 O1 125.5(2) . .
O2 C1 C2 119.16(19) . .
O1 C1 C2 115.30(19) . .
N5 C31 C32 123.4(2) . .
C31 C32 C33 119.9(2) . .
N3 C22 C21 109.8(2) . .
C17 C16 C15 120.9(2) . .
N2 C21 C22 111.5(2) . .
N6 C34 C33 113.0(2) . .
N1 C15 C16 122.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O3 2.0436(15) 1_455
Ni1 O1 2.0485(15) .
Ni1 N5 2.0961(19) .
Ni1 O1W 2.1040(17) .
Ni1 N4 2.1258(19) 2_654
Ni1 N1 2.1474(18) .
O2 C1 1.240(3) .
O3 C5 1.261(3) .
O3 Ni1 2.0436(15) 1_655
N1 C15 1.326(3) .
N1 C13 1.337(3) .
O1 C1 1.268(3) .
N2 C21 1.470(3) .
N2 C19 1.471(3) .
N2 C18 1.471(3) .
O4 C5 1.234(3) .
N6 C36 1.453(3) .
N6 C34 1.463(3) .
N6 C35 1.464(3) .
N3 C23 1.453(3) .
N3 C20 1.455(3) .
N3 C22 1.462(3) .
C4 C3 1.387(3) .
C4 C6 1.395(3) .
C4 C5 1.515(3) .
N5 C29 1.331(3) .
N5 C31 1.336(3) .
C6 C8 1.397(3) .
C8 C7 1.392(3) .
C8 C9 1.536(3) .
C25 C26 1.376(3) .
C25 C24 1.386(4) .
C3 C2 1.393(3) .
C7 C2 1.391(3) .
C35 C36 1.502(4) 3_756
N4 C28 1.339(3) .
N4 C26 1.345(3) .
N4 Ni1 2.1258(19) 2_644
C2 C1 1.512(3) .
C24 C27 1.390(3) .
C24 C23 1.505(3) .
C17 C16 1.371(4) .
C17 C14 1.372(4) .
C17 C18 1.506(3) .
C14 C13 1.376(3) .
C20 C19 1.508(4) .
C36 C35 1.502(4) 3_756
C33 C30 1.380(4) .
C33 C32 1.383(4) .
C33 C34 1.503(3) .
C9 C12 1.461(6) .
C9 C10 1.475(6) .
C9 C11 1.486(5) .
C30 C29 1.377(4) .
C28 C27 1.377(3) .
C31 C32 1.374(4) .
C22 C21 1.507(4) .
C16 C15 1.380(4) .
