#------------------------------------------------------------------------------
#$Date: 2017-07-15 05:44:58 +0300 (Sat, 15 Jul 2017) $
#$Revision: 198738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/36/7043614.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_7043614
loop_
_publ_author_name
'Gu, Jinzhong'
'Liang, Xiaoxiao'
'Cai, Yan'
'Wu, Jiang'
'Shi, Zi-Fa'
'Kirillov, Alexander M.'
_publ_section_title
;
 Hydrothermal assembly, structures, topologies, luminescence, and
 magnetism of a novel series of coordination polymers driven by a
 trifunctional nicotinic acid building block
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01742A
_journal_year                    2017
_chemical_formula_sum            'C18 H13 N2 Ni O6'
_chemical_formula_weight         412.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                76.902(6)
_cell_angle_beta                 85.674(5)
_cell_angle_gamma                75.701(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6886(5)
_cell_length_b                   10.5629(8)
_cell_length_c                   11.5519(7)
_cell_measurement_reflns_used    5895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.050
_cell_measurement_theta_min      3.622
_cell_volume                     885.27(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5895
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.622
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_transmission_factor_max   0.762
_exptl_transmission_factor_min   0.735
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+0.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             3137
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01742a2.cif
_cod_data_source_block           290-13Ni
_cod_original_cell_volume        885.28(10)
_cod_database_code               7043614
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.773
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.67727(4) 0.54400(4) 0.80909(3) 0.01949(13) Uani 1 1 d . .
N2 N 0.7875(3) 0.3406(2) 0.8815(2) 0.0230(5) Uani 1 1 d . .
O3 O 0.9952(2) 0.6944(2) 0.39648(16) 0.0316(5) Uani 1 1 d . .
N1 N 0.9010(3) 0.5772(2) 0.71039(19) 0.0208(5) Uani 1 1 d . .
C15 C 0.9892(4) 0.1746(3) 1.0169(3) 0.0347(8) Uani 1 1 d . .
H15 H 1.0705 0.1563 1.0776 0.042 Uiso 1 1 calc R U
C3 C 1.0675(3) 0.5459(3) 0.7521(2) 0.0213(6) Uani 1 1 d . .
H3 H 1.0837 0.5138 0.8334 0.026 Uiso 1 1 calc R U
C4 C 0.8785(3) 0.6300(3) 0.5936(2) 0.0234(6) Uani 1 1 d . .
H4 H 0.7632 0.6553 0.5637 0.028 Uiso 1 1 calc R U
C7 C 0.8574(4) 0.8075(3) 0.3585(2) 0.0260(7) Uani 1 1 d . .
C18 C 0.7493(4) 0.2402(3) 0.8436(3) 0.0374(8) Uani 1 1 d . .
H18 H 0.6662 0.2612 0.7837 0.045 Uiso 1 1 calc R U
C5 C 1.0206(3) 0.6479(3) 0.5169(2) 0.0215(6) Uani 1 1 d . .
C16 C 0.9530(3) 0.0706(3) 0.9763(2) 0.0240(7) Uani 1 1 d . .
C14 C 0.9064(4) 0.3044(3) 0.9685(3) 0.0314(7) Uani 1 1 d . .
H14 H 0.9348 0.3716 0.9980 0.038 Uiso 1 1 calc R U
C9 C 0.6407(4) 0.9251(3) 0.2110(3) 0.0337(8) Uani 1 1 d . .
H9 H 0.5814 0.9283 0.1427 0.040 Uiso 1 1 calc R U
C10 C 0.6015(4) 1.0337(3) 0.2641(3) 0.0291(7) Uani 1 1 d . .
C8 C 0.7686(4) 0.8111(3) 0.2596(3) 0.0345(8) Uani 1 1 d . .
H8 H 0.7937 0.7372 0.2247 0.041 Uiso 1 1 calc R U
C12 C 0.6902(4) 1.0276(3) 0.3646(3) 0.0447(9) Uani 1 1 d . .
H12 H 0.6628 1.1005 0.4008 0.054 Uiso 1 1 calc R U
C17 C 0.8258(4) 0.1083(3) 0.8882(3) 0.0406(9) Uani 1 1 d . .
H17 H 0.7921 0.0428 0.8590 0.049 Uiso 1 1 calc R U
C13 C 0.8199(4) 0.9148(3) 0.4131(3) 0.0444(9) Uani 1 1 d . .
H13 H 0.8803 0.9116 0.4809 0.053 Uiso 1 1 calc R U
O4 O 0.3858(3) 1.1576(2) 0.1202(2) 0.0555(7) Uani 1 1 d . .
C11 C 0.4674(4) 1.1598(3) 0.2092(3) 0.0326(8) Uani 1 1 d . .
C2 C 1.2165(3) 0.5592(3) 0.6796(2) 0.0202(6) Uani 1 1 d . .
C6 C 1.1936(3) 0.6090(3) 0.5588(2) 0.0236(7) Uani 1 1 d . .
H6 H 1.2915 0.6160 0.5074 0.028 Uiso 1 1 calc R U
C1 C 1.3985(3) 0.5260(3) 0.7329(3) 0.0225(6) Uani 1 1 d . .
O2 O 1.5361(2) 0.5145(2) 0.66706(16) 0.0258(5) Uani 1 1 d . .
O1 O 1.4088(2) 0.5165(2) 0.84338(16) 0.0290(5) Uani 1 1 d . .
O5 O 0.4498(3) 1.2588(2) 0.25568(18) 0.0317(5) Uani 1 1 d . .
O6 O 0.7491(3) 0.5935(2) 0.9563(2) 0.0255(5) Uani 1 1 d . .
H2W H 0.697(5) 0.682(4) 0.941(3) 0.059(12) Uiso 1 1 d . .
H1W H 0.699(4) 0.561(3) 1.014(3) 0.041(11) Uiso 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
O6 Ni1 N1 94.96(9) . .
O6 Ni1 O5 90.12(9) . 2_676
N1 Ni1 O5 88.75(8) . 2_676
O6 Ni1 N2 90.01(9) . .
N1 Ni1 N2 95.76(9) . .
O5 Ni1 N2 175.46(8) 2_676 .
O6 Ni1 O1 106.40(8) . 1_455
N1 Ni1 O1 157.46(8) . 1_455
O5 Ni1 O1 84.19(8) 2_676 1_455
N2 Ni1 O1 91.42(8) . 1_455
O6 Ni1 O2 165.90(7) . 1_455
N1 Ni1 O2 96.54(8) . 1_455
O5 Ni1 O2 82.02(8) 2_676 1_455
N2 Ni1 O2 96.91(8) . 1_455
O1 Ni1 O2 61.33(7) 1_455 1_455
O6 Ni1 C1 135.82(9) . 1_455
N1 Ni1 C1 126.35(9) . 1_455
O5 Ni1 C1 77.34(9) 2_676 1_455
N2 Ni1 C1 99.46(9) . 1_455
O1 Ni1 C1 31.13(8) 1_455 1_455
O2 Ni1 C1 30.83(8) 1_455 1_455
C14 N2 C18 115.6(2) . .
C14 N2 Ni1 120.6(2) . .
C18 N2 Ni1 123.77(19) . .
C5 O3 C7 118.3(2) . .
C3 N1 C4 117.8(2) . .
C3 N1 Ni1 125.24(18) . .
C4 N1 Ni1 116.87(17) . .
C14 C15 C16 120.6(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
N1 C3 C2 122.9(2) . .
N1 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
N1 C4 C5 122.1(2) . .
N1 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C8 C7 C13 121.1(3) . .
C8 C7 O3 116.8(3) . .
C13 C7 O3 122.0(3) . .
N2 C18 C17 123.6(3) . .
N2 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
C4 C5 O3 120.9(2) . .
C4 C5 C6 120.0(2) . .
O3 C5 C6 118.8(2) . .
C15 C16 C17 115.2(3) . .
C15 C16 C16 121.5(3) . 2_757
C17 C16 C16 123.3(3) . 2_757
N2 C14 C15 124.0(3) . .
N2 C14 H14 118.0 . .
C15 C14 H14 118.0 . .
C10 C9 C8 119.9(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C12 C10 C9 119.4(3) . .
C12 C10 C11 120.4(3) . .
C9 C10 C11 120.1(3) . .
C7 C8 C9 119.9(3) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C12 C13 121.2(3) . .
C10 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C18 C17 C16 120.9(3) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C7 C13 C12 118.5(3) . .
C7 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
O4 C11 O5 125.6(3) . .
O4 C11 C10 117.4(3) . .
O5 C11 C10 116.9(3) . .
C3 C2 C6 119.0(2) . .
C3 C2 C1 120.0(2) . .
C6 C2 C1 120.8(2) . .
C5 C6 C2 117.9(2) . .
C5 C6 H6 121.1 . .
C2 C6 H6 121.1 . .
O2 C1 O1 121.4(2) . .
O2 C1 C2 119.8(2) . .
O1 C1 C2 118.8(2) . .
O2 C1 Ni1 61.70(14) . 1_655
O1 C1 Ni1 61.56(13) . 1_655
C2 C1 Ni1 163.01(19) . 1_655
C1 O2 Ni1 87.47(16) . 1_655
C1 O1 Ni1 87.31(15) . 1_655
C11 O5 Ni1 129.1(2) . 2_676
Ni1 O6 H2W 100(2) . .
Ni1 O6 H1W 110(2) . .
H2W O6 H1W 106(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O6 2.039(2) .
Ni1 N1 2.050(2) .
Ni1 O5 2.0619(19) 2_676
Ni1 N2 2.104(2) .
Ni1 O1 2.1502(18) 1_455
Ni1 O2 2.1529(19) 1_455
Ni1 C1 2.443(3) 1_455
N2 C14 1.336(3) .
N2 C18 1.336(4) .
O3 C5 1.378(3) .
O3 C7 1.396(3) .
N1 C3 1.338(3) .
N1 C4 1.344(3) .
C15 C14 1.369(4) .
C15 C16 1.382(4) .
C15 H15 0.9300 .
C3 C2 1.384(4) .
C3 H3 0.9300 .
C4 C5 1.377(4) .
C4 H4 0.9300 .
C7 C8 1.364(4) .
C7 C13 1.378(4) .
C18 C17 1.367(4) .
C18 H18 0.9300 .
C5 C6 1.381(3) .
C16 C17 1.387(4) .
C16 C16 1.484(5) 2_757
C14 H14 0.9300 .
C9 C10 1.380(4) .
C9 C8 1.387(4) .
C9 H9 0.9300 .
C10 C12 1.371(4) .
C10 C11 1.509(4) .
C8 H8 0.9300 .
C12 C13 1.387(4) .
C12 H12 0.9300 .
C17 H17 0.9300 .
C13 H13 0.9300 .
O4 C11 1.252(4) .
C11 O5 1.255(4) .
C2 C6 1.384(4) .
C2 C1 1.500(3) .
C6 H6 0.9300 .
C1 O2 1.253(3) .
C1 O1 1.264(3) .
C1 Ni1 2.443(3) 1_655
O2 Ni1 2.1528(19) 1_655
O1 Ni1 2.1502(18) 1_655
O5 Ni1 2.0620(19) 2_676
O6 H2W 0.91(4) .
O6 H1W 0.80(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H1W O1 0.80(3) 1.89(3) 2.689(3) 176(3) 2_767
O6 H2W O4 0.91(4) 1.66(4) 2.552(3) 166(3) 2_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 N1 C3 C2 -3.4(4) . .
Ni1 N1 C3 C2 173.9(2) . .
C3 N1 C4 C5 2.3(4) . .
Ni1 N1 C4 C5 -175.2(2) . .
C5 O3 C7 C8 -144.7(3) . .
C5 O3 C7 C13 39.6(4) . .
C14 N2 C18 C17 -0.6(5) . .
Ni1 N2 C18 C17 177.7(2) . .
N1 C4 C5 O3 175.9(3) . .
N1 C4 C5 C6 1.1(4) . .
C7 O3 C5 C4 48.5(4) . .
C7 O3 C5 C6 -136.7(3) . .
C14 C15 C16 C17 -1.9(5) . .
C14 C15 C16 C16 177.3(3) . 2_757
C18 N2 C14 C15 1.0(4) . .
Ni1 N2 C14 C15 -177.3(2) . .
C16 C15 C14 N2 0.3(5) . .
C8 C9 C10 C12 0.1(5) . .
C8 C9 C10 C11 177.8(3) . .
C13 C7 C8 C9 1.3(5) . .
O3 C7 C8 C9 -174.5(3) . .
C10 C9 C8 C7 -1.1(5) . .
C9 C10 C12 C13 0.7(5) . .
C11 C10 C12 C13 -177.0(3) . .
N2 C18 C17 C16 -1.1(5) . .
C15 C16 C17 C18 2.3(5) . .
C16 C16 C17 C18 -176.9(3) 2_757 .
C8 C7 C13 C12 -0.4(5) . .
O3 C7 C13 C12 175.1(3) . .
C10 C12 C13 C7 -0.6(5) . .
C12 C10 C11 O4 -177.4(3) . .
C9 C10 C11 O4 5.0(4) . .
C12 C10 C11 O5 3.9(5) . .
C9 C10 C11 O5 -173.7(3) . .
N1 C3 C2 C6 1.1(4) . .
N1 C3 C2 C1 178.2(2) . .
C4 C5 C6 C2 -3.4(4) . .
O3 C5 C6 C2 -178.3(3) . .
C3 C2 C6 C5 2.4(4) . .
C1 C2 C6 C5 -174.7(2) . .
C3 C2 C1 O2 167.0(3) . .
C6 C2 C1 O2 -15.9(4) . .
C3 C2 C1 O1 -16.3(4) . .
C6 C2 C1 O1 160.8(3) . .
C3 C2 C1 Ni1 -102.7(7) . 1_655
C6 C2 C1 Ni1 74.3(8) . 1_655
O1 C1 O2 Ni1 -16.0(3) . 1_655
C2 C1 O2 Ni1 160.6(2) . 1_655
O2 C1 O1 Ni1 16.0(3) . 1_655
C2 C1 O1 Ni1 -160.6(2) . 1_655
O4 C11 O5 Ni1 -11.8(5) . 2_676
C10 C11 O5 Ni1 166.73(19) . 2_676
