#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210716.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_7210716
loop_
_publ_author_name
'Liao, Yu-Hung'
'Hsu, Wayne'
'Yang, Chun-Chuen'
'Wu, Can-Yu'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
_publ_section_title
;
 Structural diversity of Ni(ii) coordination polymers containing dipyridyl
 amide and angular dicarboxylate ligands: synthesis, structures and
 magnetism
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3974
_journal_paper_doi               10.1039/c3ce26928k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H28 N4 Ni O8'
_chemical_formula_weight         631.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4702(2)
_cell_length_b                   22.7872(4)
_cell_length_c                   11.0779(2)
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.99
_cell_measurement_theta_min      2.46
_cell_volume                     3147.91(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27766
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0420
_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)+(0.0607P)²+1.1549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                2667
_reflns_number_total             3921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26928k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pnna
_cod_database_code               7210716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.62252(3) 0.2500 0.2500 0.03812(14) Uani 1 2 d S . .
O1 O 1.0628(2) 0.05746(13) 0.1438(3) 0.1346(13) Uani 1 1 d . A .
O2 O 0.50252(14) 0.31498(7) 0.27488(14) 0.0506(4) Uani 1 1 d . . .
O3 O 0.58912(13) 0.30645(7) 0.10502(14) 0.0489(4) Uani 1 1 d . . .
O4 O 0.2500 0.5000 -0.0487(2) 0.0879(11) Uani 1 2 d S . .
N1 N 0.73994(15) 0.20203(8) 0.17118(16) 0.0444(4) Uani 1 1 d . . .
N2 N 1.00708(18) 0.12576(9) 0.0079(2) 0.0651(6) Uani 1 1 d . A .
H2A H 1.0223 0.1403 -0.0617 0.078 Uiso 1 1 calc R . .
C1 C 0.7706(2) 0.21533(11) 0.0591(2) 0.0549(6) Uani 1 1 d . . .
H1A H 0.7297 0.2422 0.0158 0.066 Uiso 1 1 calc R . .
C2 C 0.8586(2) 0.19173(11) 0.0045(2) 0.0587(7) Uani 1 1 d . . .
H2B H 0.8772 0.2028 -0.0736 0.070 Uiso 1 1 calc R . .
C3 C 0.9204(2) 0.15077(10) 0.0674(2) 0.0513(6) Uani 1 1 d . . .
C4 C 0.8907(2) 0.13790(12) 0.1846(3) 0.0580(7) Uani 1 1 d . . .
H4A H 0.9308 0.1118 0.2306 0.070 Uiso 1 1 calc R . .
C5 C 0.8014(2) 0.16410(11) 0.2320(2) 0.0531(6) Uani 1 1 d . . .
H5A H 0.7824 0.1550 0.3110 0.064 Uiso 1 1 calc R . .
C6 C 1.0715(3) 0.08065(13) 0.0463(4) 0.0901(12) Uani 1 1 d . . .
C7 C 1.1622(9) 0.0644(5) -0.0188(7) 0.070(3) Uani 0.50 1 d P A 1
H7A H 1.2135 0.0962 -0.0114 0.084 Uiso 0.50 1 calc PR A 1
H7B H 1.1414 0.0626 -0.1031 0.084 Uiso 0.50 1 calc PR A 1
C8 C 1.2214(4) 0.0081(3) 0.0094(7) 0.0657(16) Uani 0.50 1 d P . 1
H8A H 1.1997 0.0020 0.0926 0.079 Uiso 0.50 1 calc PR . 1
H8B H 1.1790 -0.0198 -0.0362 0.079 Uiso 0.50 1 calc PR . 1
C7' C 1.1438(10) 0.0636(6) -0.0775(8) 0.085(3) Uani 0.50 1 d P A 2
H7C H 1.0983 0.0684 -0.1479 0.103 Uiso 0.50 1 calc PR A 2
H7D H 1.2021 0.0915 -0.0846 0.103 Uiso 0.50 1 calc PR A 2
C8' C 1.1899(5) 0.0030(3) -0.0797(8) 0.085(2) Uani 0.50 1 d P . 2
H8C H 1.1626 -0.0168 -0.1510 0.102 Uiso 0.50 1 calc PR . 2
H8D H 1.1624 -0.0180 -0.0101 0.102 Uiso 0.50 1 calc PR . 2
C9 C 0.51661(18) 0.33048(9) 0.1666(2) 0.0431(5) Uani 1 1 d . . .
C10 C 0.44695(18) 0.37680(10) 0.1127(2) 0.0453(5) Uani 1 1 d . . .
C11 C 0.3525(2) 0.39291(12) 0.1691(3) 0.0617(7) Uani 1 1 d . . .
H11A H 0.3337 0.3753 0.2418 0.074 Uiso 1 1 calc R . .
C12 C 0.2852(2) 0.43475(13) 0.1191(3) 0.0707(8) Uani 1 1 d . . .
H12A H 0.2213 0.4450 0.1570 0.085 Uiso 1 1 calc R . .
C13 C 0.3148(2) 0.46089(11) 0.0120(2) 0.0605(7) Uani 1 1 d . . .
C14 C 0.4092(2) 0.44628(11) -0.0442(2) 0.0576(7) Uani 1 1 d . . .
H14A H 0.4292 0.4650 -0.1153 0.069 Uiso 1 1 calc R . .
C15 C 0.4744(2) 0.40362(10) 0.0052(2) 0.0513(6) Uani 1 1 d . . .
H15A H 0.5373 0.3929 -0.0341 0.062 Uiso 1 1 calc R . .
O5 O 0.6207(8) 0.2500 -0.2500 0.419(10) Uani 1 2 d S . .
H5E H 0.6612 0.2208 -0.2639 0.503 Uiso 1 1 d 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
N1 Ni N1 87.38(11) 4 .
N1 Ni O3 98.20(7) 4 .
N1 Ni O3 98.30(7) . .
N1 Ni O3 98.30(7) 4 4
N1 Ni O3 98.20(7) . 4
O3 Ni O3 157.12(9) . 4
N1 Ni O2 160.39(7) 4 4
N1 Ni O2 94.43(7) . 4
O3 Ni O2 100.85(6) . 4
O3 Ni O2 62.11(6) 4 4
N1 Ni O2 94.43(7) 4 .
N1 Ni O2 160.39(7) . .
O3 Ni O2 62.11(6) . .
O3 Ni O2 100.85(6) 4 .
O2 Ni O2 90.37(10) 4 .
N1 Ni C9 98.56(7) 4 .
N1 Ni C9 129.31(8) . .
O3 Ni C9 31.02(7) . .
O3 Ni C9 129.97(7) 4 .
O2 Ni C9 95.37(7) 4 .
O2 Ni C9 31.12(7) . .
N1 Ni C9 129.31(8) 4 4
N1 Ni C9 98.56(7) . 4
O3 Ni C9 129.96(7) . 4
O3 Ni C9 31.03(7) 4 4
O2 Ni C9 31.12(7) 4 4
O2 Ni C9 95.37(7) . 4
C9 Ni C9 114.50(11) . 4
C9 O2 Ni 88.49(13) . .
C9 O3 Ni 89.67(13) . .
C13 O4 C13 121.7(3) . 2_565
C1 N1 C5 116.8(2) . .
C1 N1 Ni 119.08(15) . .
C5 N1 Ni 123.10(16) . .
C6 N2 C3 128.0(3) . .
C6 N2 H2A 116.0 . .
C3 N2 H2A 116.0 . .
N1 C1 C2 123.6(2) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C1 C2 C3 119.1(2) . .
C1 C2 H2B 120.5 . .
C3 C2 H2B 120.5 . .
C4 C3 N2 124.6(2) . .
C4 C3 C2 117.5(2) . .
N2 C3 C2 117.8(2) . .
C5 C4 C3 119.2(2) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
N1 C5 C4 123.7(2) . .
N1 C5 H5A 118.2 . .
C4 C5 H5A 118.2 . .
O1 C6 N2 123.5(3) . .
O1 C6 C7 114.8(4) . .
N2 C6 C7 121.0(4) . .
O1 C6 C7' 132.4(4) . .
N2 C6 C7' 103.5(4) . .
C7 C6 C7' 23.5(6) . .
C6 C7 C8 121.1(7) . .
C6 C7 H7A 107.1 . .
C8 C7 H7A 107.1 . .
C6 C7 H7B 107.1 . .
C8 C7 H7B 107.1 . .
H7A C7 H7B 106.8 . .
C8 C8 C7 145.6(12) 2_755 .
C8 C8 H8A 100.5 2_755 .
C7 C8 H8A 100.5 . .
C8 C8 H8B 100.5 2_755 .
C7 C8 H8B 100.5 . .
H8A C8 H8B 104.3 . .
C8' C7' C6 115.5(7) . .
C8' C7' H7C 108.4 . .
C6 C7' H7C 108.4 . .
C8' C7' H7D 108.4 . .
C6 C7' H7D 108.4 . .
H7C C7' H7D 107.5 . .
C7' C8' C8' 117.8(9) . 2_755
C7' C8' H8C 107.9 . .
C8' C8' H8C 107.9 2_755 .
C7' C8' H8D 107.9 . .
C8' C8' H8D 107.9 2_755 .
H8C C8' H8D 107.2 . .
O3 C9 O2 119.6(2) . .
O3 C9 C10 120.6(2) . .
O2 C9 C10 119.8(2) . .
O3 C9 Ni 59.31(11) . .
O2 C9 Ni 60.38(11) . .
C10 C9 Ni 176.33(16) . .
C15 C10 C11 118.9(2) . .
C15 C10 C9 120.9(2) . .
C11 C10 C9 120.2(2) . .
C10 C11 C12 121.2(3) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C13 C12 C11 118.6(3) . .
C13 C12 H12A 120.7 . .
C11 C12 H12A 120.7 . .
C14 C13 C12 121.0(2) . .
C14 C13 O4 116.0(2) . .
C12 C13 O4 122.8(2) . .
C13 C14 C15 119.7(2) . .
C13 C14 H14A 120.1 . .
C15 C14 H14A 120.1 . .
C14 C15 C10 120.5(2) . .
C14 C15 H15A 119.8 . .
C10 C15 H15A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N1 2.0252(18) 4
Ni N1 2.0252(18) .
Ni O3 2.0995(15) .
Ni O3 2.0995(15) 4
Ni O2 2.1231(16) 4
Ni O2 2.1232(16) .
Ni C9 2.441(2) .
Ni C9 2.441(2) 4
O1 C6 1.208(4) .
O2 C9 1.262(3) .
O3 C9 1.258(3) .
O4 C13 1.378(3) .
O4 C13 1.378(3) 2_565
N1 C1 1.334(3) .
N1 C5 1.338(3) .
N2 C6 1.373(3) .
N2 C3 1.388(3) .
N2 H2A 0.8600 .
C1 C2 1.364(3) .
C1 H1A 0.9300 .
C2 C3 1.397(3) .
C2 H2B 0.9300 .
C3 C4 1.381(4) .
C4 C5 1.368(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.391(11) .
C6 C7' 1.686(11) .
C7 C8 1.512(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 0.803(9) 2_755
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C7' C8' 1.496(13) .
C7' H7C 0.9700 .
C7' H7D 0.9700 .
C8' C8' 1.506(13) 2_755
C8' H8C 0.9700 .
C8' H8D 0.9700 .
C9 C10 1.492(3) .
C10 C15 1.382(3) .
C10 C11 1.383(3) .
C11 C12 1.386(4) .
C11 H11A 0.9300 .
C12 C13 1.378(4) .
C12 H12A 0.9300 .
C13 C14 1.373(4) .
C14 C15 1.381(3) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
O5 H5E 0.8499 .
