#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:07:08 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/33/7233319.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_7233319
loop_
_publ_author_name
'Liu, Guocheng'
'Li, Yan'
'Lu, Zhenjie'
'Li, Xiaowu'
'Wang, Xiuli'
'Wang, Xiang'
'Chen, Xingxing'
_publ_section_title
;
 Versatile carboxylate-directed structures of ten 1D → 3D
 Ni(ii) coordination polymers: fluorescence behaviors and electrochemical
 activities
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5344
_journal_paper_doi               10.1039/C9CE01060B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C34 H30 N6 Ni O12'
_chemical_formula_sum            'C34 H30 N6 Ni O12'
_chemical_formula_weight         773.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-12 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.445(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.633(5)
_cell_length_b                   14.936(5)
_cell_length_c                   8.352(3)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.055
_cell_measurement_theta_min      2.727
_cell_volume                     1767.7(11)
_computing_cell_refinement       'SAINT-plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-plus (Bruker, 2007)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            9427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.727
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+0.2793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2437
_reflns_number_total             3356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01060b2.cif
_cod_data_source_block           ni
_cod_depositor_comments
'Adding full bibliography for 7233319--7233328.cif.'
_cod_database_code               7233319
_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   0.913
_shelx_estimated_absorpt_t_max   0.935
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.0000 0.0000 0.0000 0.03657(15) Uani 1 2 d S . P
O1W O -0.05751(10) -0.08834(12) 0.1426(2) 0.0492(5) Uani 1 1 d . . .
H1A H -0.1204 -0.0957 0.1256 0.059 Uiso 1 1 d R U .
H1B H -0.0314 -0.1418 0.1324 0.059 Uiso 1 1 d R U .
O1 O 0.26223(11) 0.09511(13) 0.9271(2) 0.0548(5) Uani 1 1 d . . .
O2 O -0.10789(10) 0.08399(11) 0.0013(2) 0.0421(4) Uani 1 1 d . . .
O3 O -0.06110(13) 0.21262(14) -0.0886(3) 0.0828(7) Uani 1 1 d . . .
O4 O -0.51463(15) 0.27753(17) 0.0889(4) 0.0997(9) Uani 1 1 d . . .
O5 O -0.47376(19) 0.40324(18) 0.0073(3) 0.1087(10) Uani 1 1 d . . .
N1 N 0.08215(12) 0.05686(14) 0.2202(2) 0.0428(5) Uani 1 1 d . . .
N2 N 0.32895(13) 0.15395(14) 0.7356(2) 0.0419(5) Uani 1 1 d . . .
H2A H 0.3805 0.1610 0.7053 0.050 Uiso 1 1 calc R U .
N3 N -0.45940(19) 0.3243(2) 0.0396(3) 0.0678(7) Uani 1 1 d . . .
C1 C 0.17656(15) 0.05991(17) 0.2556(3) 0.0425(6) Uani 1 1 d . . .
H1 H 0.2069 0.0311 0.1846 0.051 Uiso 1 1 calc R U .
C2 C 0.23077(15) 0.10321(17) 0.3909(3) 0.0437(6) Uani 1 1 d . . .
H2 H 0.2961 0.1033 0.4096 0.052 Uiso 1 1 calc R U .
C3 C 0.18859(16) 0.14664(16) 0.4993(3) 0.0376(6) Uani 1 1 d . . .
C4 C 0.09203(17) 0.1411(2) 0.4662(3) 0.0600(8) Uani 1 1 d . . .
H4 H 0.0603 0.1674 0.5377 0.072 Uiso 1 1 calc R U .
C5 C 0.04231(18) 0.0971(2) 0.3280(3) 0.0659(9) Uani 1 1 d . . .
H5 H -0.0231 0.0952 0.3082 0.079 Uiso 1 1 calc R U .
C6 C 0.24429(17) 0.19987(17) 0.6438(3) 0.0469(6) Uani 1 1 d . . .
H6A H 0.2622 0.2566 0.6040 0.056 Uiso 1 1 calc R U .
H6B H 0.2044 0.2126 0.7180 0.056 Uiso 1 1 calc R U .
C7 C 0.32942(15) 0.10129(16) 0.8649(3) 0.0368(6) Uani 1 1 d . . .
C8 C 0.41868(14) 0.04962(16) 0.9335(3) 0.0347(5) Uani 1 1 d . . .
C9 C 0.47229(15) 0.01597(17) 0.8321(3) 0.0405(6) Uani 1 1 d . . .
H9 H 0.4536 0.0260 0.7187 0.049 Uiso 1 1 calc R U .
C10 C 0.55369(15) -0.03259(17) 0.8984(3) 0.0395(6) Uani 1 1 d . . .
H10 H 0.5899 -0.0538 0.8296 0.047 Uiso 1 1 calc R U .
C11 C -0.11704(16) 0.16608(18) -0.0361(3) 0.0465(6) Uani 1 1 d . . .
C12 C -0.20706(16) 0.20887(17) -0.0150(3) 0.0434(6) Uani 1 1 d . . .
C13 C -0.27728(17) 0.15661(18) 0.0174(4) 0.0548(7) Uani 1 1 d . . .
H13 H -0.2689 0.0950 0.0273 0.066 Uiso 1 1 calc R U .
C14 C -0.36035(18) 0.19434(19) 0.0356(4) 0.0596(8) Uani 1 1 d . . .
H14 H -0.4082 0.1587 0.0566 0.072 Uiso 1 1 calc R U .
C15 C -0.37048(18) 0.28465(19) 0.0219(3) 0.0509(7) Uani 1 1 d . . .
C16 C -0.3016(2) 0.3392(2) -0.0086(4) 0.0714(9) Uani 1 1 d . . .
H16 H -0.3102 0.4009 -0.0169 0.086 Uiso 1 1 calc R U .
C17 C -0.2190(2) 0.30054(19) -0.0269(4) 0.0672(9) Uani 1 1 d . . .
H17 H -0.1712 0.3364 -0.0474 0.081 Uiso 1 1 calc R U .
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
O2 Ni1 O2 180.0 . 3
O2 Ni1 O1W 87.85(7) . .
O2 Ni1 O1W 92.14(7) 3 .
O2 Ni1 O1W 92.15(7) . 3
O2 Ni1 O1W 87.86(7) 3 3
O1W Ni1 O1W 180.0 . 3
O2 Ni1 N1 88.78(7) . 3
O2 Ni1 N1 91.23(7) 3 3
O1W Ni1 N1 91.13(8) . 3
O1W Ni1 N1 88.87(8) 3 3
O2 Ni1 N1 91.22(7) . .
O2 Ni1 N1 88.78(7) 3 .
O1W Ni1 N1 88.87(8) . .
O1W Ni1 N1 91.13(8) 3 .
N1 Ni1 N1 180.0 3 .
Ni1 O1W H1A 121.8 . .
Ni1 O1W H1B 105.4 . .
H1A O1W H1B 108.6 . .
C11 O2 Ni1 129.50(15) . .
C5 N1 C1 115.9(2) . .
C5 N1 Ni1 121.39(16) . .
C1 N1 Ni1 122.58(16) . .
C7 N2 C6 122.4(2) . .
C7 N2 H2A 118.8 . .
C6 N2 H2A 118.8 . .
O4 N3 O5 122.7(3) . .
O4 N3 C15 118.8(3) . .
O5 N3 C15 118.5(3) . .
N1 C1 C2 123.4(2) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.1(2) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 116.5(2) . .
C4 C3 C6 121.2(2) . .
C2 C3 C6 122.3(2) . .
C5 C4 C3 120.2(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 123.8(2) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
N2 C6 C3 113.1(2) . .
N2 C6 H6A 109.0 . .
C3 C6 H6A 109.0 . .
N2 C6 H6B 109.0 . .
C3 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
O1 C7 N2 123.0(2) . .
O1 C7 C8 120.9(2) . .
N2 C7 C8 116.09(19) . .
C9 C8 C10 119.1(2) . 3_657
C9 C8 C7 121.7(2) . .
C10 C8 C7 119.2(2) 3_657 .
C8 C9 C10 120.5(2) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C8 C10 C9 120.4(2) 3_657 .
C8 C10 H10 119.8 3_657 .
C9 C10 H10 119.8 . .
O3 C11 O2 126.5(2) . .
O3 C11 C12 118.5(2) . .
O2 C11 C12 115.0(2) . .
C13 C12 C17 119.4(2) . .
C13 C12 C11 120.0(2) . .
C17 C12 C11 120.6(2) . .
C12 C13 C14 120.9(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 118.4(3) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 122.5(2) . .
C14 C15 N3 118.2(3) . .
C16 C15 N3 119.3(3) . .
C15 C16 C17 118.5(3) . .
C15 C16 H16 120.8 . .
C17 C16 H16 120.8 . .
C16 C17 C12 120.3(3) . .
C16 C17 H17 119.8 . .
C12 C17 H17 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O2 2.0187(15) .
Ni1 O2 2.0187(15) 3
Ni1 O1W 2.0899(16) .
Ni1 O1W 2.0899(16) 3
Ni1 N1 2.108(2) 3
Ni1 N1 2.108(2) .
O1W H1A 0.9018 .
O1W H1B 0.8982 .
O1 C7 1.225(3) .
O2 C11 1.264(3) .
O3 C11 1.235(3) .
O4 N3 1.215(3) .
O5 N3 1.216(3) .
N1 C5 1.332(3) .
N1 C1 1.340(3) .
N2 C7 1.335(3) .
N2 C6 1.456(3) .
N2 H2A 0.8600 .
N3 C15 1.470(3) .
C1 C2 1.370(3) .
C1 H1 0.9300 .
C2 C3 1.379(3) .
C2 H2 0.9300 .
C3 C4 1.373(3) .
C3 C6 1.504(3) .
C4 C5 1.370(4) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.502(3) .
C8 C9 1.384(3) .
C8 C10 1.384(3) 3_657
C9 C10 1.387(3) .
C9 H9 0.9300 .
C10 C8 1.384(3) 3_657
C10 H10 0.9300 .
C11 C12 1.513(3) .
C12 C13 1.370(3) .
C12 C17 1.381(4) .
C13 C14 1.382(3) .
C13 H13 0.9300 .
C14 C15 1.359(4) .
C14 H14 0.9300 .
C15 C16 1.369(4) .
C16 C17 1.383(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
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
N2 H2A O4 0.86 2.21 3.031(3) 159 4_666
O1W H1A O1 0.90 2.01 2.907(2) 172 3_556
O1W H1B O3 0.90 1.83 2.655(3) 153 3
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
C5 N1 C1 C2 -1.7(4) . .
Ni1 N1 C1 C2 174.24(19) . .
N1 C1 C2 C3 0.1(4) . .
C1 C2 C3 C4 2.0(4) . .
C1 C2 C3 C6 -176.2(2) . .
C2 C3 C4 C5 -2.4(4) . .
C6 C3 C4 C5 175.8(3) . .
C1 N1 C5 C4 1.3(4) . .
Ni1 N1 C5 C4 -174.7(3) . .
C3 C4 C5 N1 0.8(5) . .
C7 N2 C6 C3 -91.5(3) . .
C4 C3 C6 N2 136.7(3) . .
C2 C3 C6 N2 -45.2(3) . .
C6 N2 C7 O1 -8.1(4) . .
C6 N2 C7 C8 172.6(2) . .
O1 C7 C8 C9 145.2(2) . .
N2 C7 C8 C9 -35.5(3) . .
O1 C7 C8 C10 -32.5(3) . 3_657
N2 C7 C8 C10 146.8(2) . 3_657
C10 C8 C9 C10 -1.3(4) 3_657 .
C7 C8 C9 C10 -179.1(2) . .
C8 C9 C10 C8 1.3(4) . 3_657
Ni1 O2 C11 O3 2.8(4) . .
Ni1 O2 C11 C12 -178.09(15) . .
O3 C11 C12 C13 169.6(3) . .
O2 C11 C12 C13 -9.6(4) . .
O3 C11 C12 C17 -10.9(4) . .
O2 C11 C12 C17 169.9(3) . .
C17 C12 C13 C14 1.1(4) . .
C11 C12 C13 C14 -179.4(3) . .
C12 C13 C14 C15 -0.6(5) . .
C13 C14 C15 C16 -0.1(5) . .
C13 C14 C15 N3 179.3(3) . .
O4 N3 C15 C14 10.5(4) . .
O5 N3 C15 C14 -170.9(3) . .
O4 N3 C15 C16 -170.0(3) . .
O5 N3 C15 C16 8.6(4) . .
C14 C15 C16 C17 0.3(5) . .
N3 C15 C16 C17 -179.2(3) . .
C15 C16 C17 C12 0.2(5) . .
C13 C12 C17 C16 -0.9(5) . .
C11 C12 C17 C16 179.6(3) . .
