#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180444 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211398.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_7211398
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Xu, Chuang'
'Liu, Guocheng'
'Zhang, Juwen'
'Tian, Aixiang'
_publ_section_title
;
 The design and construction of a series of metal--organic coordination
 polymers based on two isomeric semi-rigid bis-pyridyl-bis-amide ligands
 and three aromatic polycarboxylates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9995
_journal_paper_doi               10.1039/c3ce41498a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H26 N4 Ni O7'
_chemical_formula_weight         565.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.4670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9566(5)
_cell_length_b                   18.2591(9)
_cell_length_c                   15.6736(8)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.76
_cell_volume                     2718.1(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13626
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0262
_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)+(0.0378P)²+1.3559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                4287
_reflns_number_total             4787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41498a.txt
_cod_data_source_block           lj-5
_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_cell_volume        2718.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7211398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ni1 Ni -0.05547(2) 0.026341(11) 0.735765(13) 0.02015(8) Uani 1 1 d .
O1 O -0.22058(11) -0.01953(7) 0.75951(8) 0.0279(3) Uani 1 1 d .
N1 N -0.10427(15) -0.02458(8) 0.60755(9) 0.0252(3) Uani 1 1 d .
C1 C -0.01312(18) -0.06274(9) 0.57719(11) 0.0266(4) Uani 1 1 d .
H1A H 0.0814 -0.0624 0.6107 0.032 Uiso 1 1 calc R
O1W O -0.11356(14) 0.12553(7) 0.67030(10) 0.0424(3) Uani 1 1 d .
H1WA H -0.1937 0.1422 0.6406 0.051 Uiso 1 1 d R
H1WB H -0.0584 0.1472 0.6463 0.051 Uiso 1 1 d R
O2 O -0.91270(11) -0.06577(7) 0.80117(8) 0.0273(3) Uani 1 1 d .
N2 N -0.00790(14) 0.08609(8) 0.85751(10) 0.0279(3) Uani 1 1 d .
C2 C -0.05250(18) -0.10261(9) 0.49862(11) 0.0264(4) Uani 1 1 d .
H2A H 0.0148 -0.1282 0.4803 0.032 Uiso 1 1 calc R
O3 O -0.84691(11) 0.03176(6) 0.74160(8) 0.0245(3) Uani 1 1 d .
N3 N -0.37434(15) -0.16323(8) 0.32858(9) 0.0269(3) Uani 1 1 d .
H3A H -0.4303 -0.1392 0.3507 0.032 Uiso 1 1 calc R
C3 C -0.19273(17) -0.10435(9) 0.44719(11) 0.0240(3) Uani 1 1 d .
O4 O -0.39434(13) 0.05698(7) 0.68971(9) 0.0347(3) Uani 1 1 d .
N4 N -0.54288(16) -0.28991(8) 0.34114(9) 0.0288(3) Uani 1 1 d .
H4B H -0.4940 -0.3291 0.3435 0.035 Uiso 1 1 calc R
C4 C -0.28605(19) -0.06126(11) 0.47585(13) 0.0349(4) Uani 1 1 d .
H4A H -0.3801 -0.0583 0.4418 0.042 Uiso 1 1 calc R
O5 O -0.14545(13) -0.18919(7) 0.34359(9) 0.0335(3) Uani 1 1 d .
C5 C -0.23816(19) -0.02286(11) 0.55510(12) 0.0340(4) Uani 1 1 d .
H5A H -0.3022 0.0057 0.5730 0.041 Uiso 1 1 calc R
C6 C -0.23546(17) -0.15524(9) 0.36726(11) 0.0242(4) Uani 1 1 d .
O6 O -0.6564(2) -0.21788(9) 0.41376(10) 0.0598(5) Uani 1 1 d .
C7 C -0.43692(18) -0.21018(9) 0.25115(11) 0.0263(4) Uani 1 1 d .
H7A H -0.3707 -0.2496 0.2499 0.032 Uiso 1 1 calc R
C8 C -0.4670(2) -0.16596(11) 0.16461(12) 0.0387(5) Uani 1 1 d .
H8A H -0.3788 -0.1489 0.1574 0.046 Uiso 1 1 calc R
H8B H -0.5231 -0.1234 0.1686 0.046 Uiso 1 1 calc R
C9 C -0.5455(3) -0.21151(13) 0.08287(13) 0.0522(6) Uani 1 1 d .
H9A H -0.5670 -0.1812 0.0296 0.063 Uiso 1 1 calc R
H9B H -0.4862 -0.2516 0.0753 0.063 Uiso 1 1 calc R
C10 C -0.6805(2) -0.24169(12) 0.09412(13) 0.0475(6) Uani 1 1 d .
H10A H -0.7278 -0.2713 0.0424 0.057 Uiso 1 1 calc R
H10B H -0.7424 -0.2015 0.0974 0.057 Uiso 1 1 calc R
C11 C -0.6518(2) -0.28798(11) 0.17813(13) 0.0372(4) Uani 1 1 d .
H11A H -0.5963 -0.3304 0.1727 0.045 Uiso 1 1 calc R
H11B H -0.7403 -0.3052 0.1847 0.045 Uiso 1 1 calc R
C12 C -0.57269(18) -0.24397(9) 0.26095(11) 0.0261(4) Uani 1 1 d .
H12A H -0.6340 -0.2038 0.2678 0.031 Uiso 1 1 calc R
C13 C -0.58844(19) -0.27340(10) 0.41031(12) 0.0303(4) Uani 1 1 d .
C15 C 0.0749(2) 0.14555(12) 0.86648(14) 0.0436(5) Uani 1 1 d .
H15A H 0.1124 0.1571 0.8205 0.052 Uiso 1 1 calc R
C16 C 0.1068(2) 0.19025(12) 0.94115(14) 0.0438(5) Uani 1 1 d .
H16A H 0.1639 0.2311 0.9444 0.053 Uiso 1 1 calc R
C17 C 0.05364(18) 0.17414(10) 1.01100(12) 0.0277(4) Uani 1 1 d .
C18 C -0.0305(2) 0.11232(10) 1.00259(12) 0.0311(4) Uani 1 1 d .
H18A H -0.0675 0.0990 1.0482 0.037 Uiso 1 1 calc R
C19 C -0.05872(19) 0.07058(10) 0.92517(12) 0.0296(4) Uani 1 1 d .
H19A H -0.1161 0.0296 0.9202 0.036 Uiso 1 1 calc R
C20 C -0.34764(17) 0.00259(9) 0.73710(11) 0.0237(3) Uani 1 1 d .
C21 C -0.44510(16) -0.04367(9) 0.77256(11) 0.0246(4) Uani 1 1 d .
C22 C -0.40134(19) -0.10923(11) 0.81756(15) 0.0395(5) Uani 1 1 d .
H22A H -0.3097 -0.1256 0.8263 0.047 Uiso 1 1 calc R
C23 C -0.4931(2) -0.15048(12) 0.84952(17) 0.0480(6) Uani 1 1 d .
H23A H -0.4632 -0.1946 0.8786 0.058 Uiso 1 1 calc R
C24 C -0.62934(19) -0.12593(11) 0.83818(14) 0.0364(4) Uani 1 1 d .
H24A H -0.6906 -0.1535 0.8598 0.044 Uiso 1 1 calc R
C25 C -0.67379(16) -0.06009(9) 0.79435(11) 0.0229(3) Uani 1 1 d .
C26 C -0.58184(17) -0.02005(9) 0.76100(11) 0.0222(3) Uani 1 1 d .
H26A H -0.6126 0.0234 0.7304 0.027 Uiso 1 1 calc R
C27 C -0.81871(16) -0.02995(9) 0.77952(11) 0.0210(3) Uani 1 1 d .
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
O1 Ni1 O3 154.00(5) . 1_655
O1 Ni1 O1W 109.79(5) . .
O3 Ni1 O1W 96.20(5) 1_655 .
O1 Ni1 N2 91.28(5) . .
O3 Ni1 N2 89.16(5) 1_655 .
O1W Ni1 N2 87.12(6) . .
O1 Ni1 N1 91.47(5) . .
O3 Ni1 N1 90.25(5) 1_655 .
O1W Ni1 N1 87.92(6) . .
N2 Ni1 N1 174.92(6) . .
O1 Ni1 O2 92.58(4) . 1_655
O3 Ni1 O2 61.43(4) 1_655 1_655
O1W Ni1 O2 157.63(5) . 1_655
N2 Ni1 O2 91.99(5) . 1_655
N1 Ni1 O2 92.16(5) . 1_655
O1 Ni1 C27 123.30(5) . 1_655
O3 Ni1 C27 30.73(5) 1_655 1_655
O1W Ni1 C27 126.91(5) . 1_655
N2 Ni1 C27 91.57(5) . 1_655
N1 Ni1 C27 90.50(5) . 1_655
O2 Ni1 C27 30.73(5) 1_655 1_655
C20 O1 Ni1 128.84(11) . .
C1 N1 C5 116.71(15) . .
C1 N1 Ni1 125.03(11) . .
C5 N1 Ni1 118.10(12) . .
N1 C1 C2 123.31(16) . .
C27 O2 Ni1 84.74(9) . 1_455
C19 N2 C15 117.05(16) . .
C19 N2 Ni1 124.67(12) . .
C15 N2 Ni1 118.23(12) . .
C1 C2 C3 119.77(16) . .
C27 O3 Ni1 93.26(9) . 1_455
C6 N3 C7 124.28(14) . .
C2 C3 C4 116.92(15) . .
C2 C3 C6 118.59(15) . .
C4 C3 C6 124.41(15) . .
C13 N4 C12 122.60(15) . .
C5 C4 C3 119.60(16) . .
N1 C5 C4 123.46(16) . .
O5 C6 N3 123.55(16) . .
O5 C6 C3 120.50(15) . .
N3 C6 C3 115.86(14) . .
N3 C7 C8 110.35(14) . .
N3 C7 C12 108.72(13) . .
C8 C7 C12 110.91(14) . .
C7 C8 C9 111.75(16) . .
C10 C9 C8 110.43(18) . .
C9 C10 C11 111.23(17) . .
C10 C11 C12 111.02(15) . .
N4 C12 C11 110.33(14) . .
N4 C12 C7 110.99(13) . .
C11 C12 C7 111.77(15) . .
O6 C13 N4 123.38(17) . .
O6 C13 C17 118.64(16) . 2_446
N4 C13 C17 117.98(15) . 2_446
N2 C15 C16 122.85(18) . .
C17 C16 C15 119.95(18) . .
C16 C17 C18 117.46(17) . .
C16 C17 C13 117.45(16) . 2_456
C18 C17 C13 125.07(16) . 2_456
C17 C18 C19 119.16(17) . .
N2 C19 C18 123.52(17) . .
O4 C20 O1 125.50(15) . .
O4 C20 C21 119.95(14) . .
O1 C20 C21 114.55(15) . .
C26 C21 C22 118.64(16) . .
C26 C21 C20 119.42(15) . .
C22 C21 C20 121.93(15) . .
C23 C22 C21 120.65(16) . .
C22 C23 C24 120.14(18) . .
C23 C24 C25 119.77(17) . .
C24 C25 C26 119.53(15) . .
C24 C25 C27 122.98(15) . .
C26 C25 C27 117.48(15) . .
C21 C26 C25 121.24(15) . .
O3 C27 O2 120.48(14) . .
O3 C27 C25 117.92(14) . .
O2 C27 C25 121.56(15) . .
O3 C27 Ni1 56.01(8) . 1_455
O2 C27 Ni1 64.54(8) . 1_455
C25 C27 Ni1 172.29(12) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 1.9773(11) .
Ni1 O3 2.0534(11) 1_655
Ni1 O1W 2.0764(13) .
Ni1 N2 2.1244(14) .
Ni1 N1 2.1338(14) .
Ni1 O2 2.2417(12) 1_655
Ni1 C27 2.4725(16) 1_655
O1 C20 1.273(2) .
N1 C1 1.340(2) .
N1 C5 1.340(2) .
C1 C2 1.382(2) .
O2 C27 1.2686(19) .
O2 Ni1 2.2418(12) 1_455
N2 C19 1.335(2) .
N2 C15 1.345(2) .
C2 C3 1.387(2) .
O3 C27 1.265(2) .
O3 Ni1 2.0533(11) 1_455
N3 C6 1.341(2) .
N3 C7 1.464(2) .
C3 C4 1.391(2) .
C3 C6 1.515(2) .
O4 C20 1.244(2) .
N4 C13 1.329(2) .
N4 C12 1.465(2) .
C4 C5 1.381(3) .
O5 C6 1.235(2) .
O6 C13 1.229(2) .
C7 C8 1.529(2) .
C7 C12 1.535(2) .
C8 C9 1.531(3) .
C9 C10 1.510(3) .
C10 C11 1.518(3) .
C11 C12 1.529(2) .
C13 C17 1.517(2) 2_446
C15 C16 1.383(3) .
C16 C17 1.383(3) .
C17 C18 1.388(2) .
C17 C13 1.517(2) 2_456
C18 C19 1.388(2) .
C20 C21 1.512(2) .
C21 C26 1.387(2) .
C21 C22 1.391(3) .
C22 C23 1.388(3) .
C23 C24 1.389(3) .
C24 C25 1.390(3) .
C25 C26 1.390(2) .
C25 C27 1.496(2) .
C27 Ni1 2.4725(16) 1_455
