#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:07:08 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223707 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/33/7233321.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_7233321
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      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
;
2018-12-12 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                89.310(1)
_cell_angle_beta                 68.817(1)
_cell_angle_gamma                79.981(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2076(7)
_cell_length_b                   10.3930(9)
_cell_length_c                   10.7793(9)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4119
_cell_measurement_theta_min      2.7067
_cell_volume                     842.99(12)
_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 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0155
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6409
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.001
_diffrn_reflns_theta_min         2.707
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3299
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0363
_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)+(0.0562P)²+0.4743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3077
_reflns_number_total             3299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01060b2.cif
_cod_data_source_block           Ni-1
_cod_depositor_comments
'Adding full bibliography for 7233319--7233328.cif.'
_cod_database_code               7233321
_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   0.859
_shelx_estimated_absorpt_t_max   0.920
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
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.0000 0.5000 0.02652(12) Uani 1 2 d S . P
O1W O 0.25787(18) -0.02092(14) 0.64755(13) 0.0353(3) Uani 1 1 d . . .
H1A H 0.1919 0.0443 0.7068 0.042 Uiso 1 1 d R U .
H1B H 0.2895 -0.0908 0.6889 0.042 Uiso 1 1 d R U .
O1 O -0.0530(2) -0.17951(15) 0.16049(17) 0.0514(4) Uani 1 1 d . . .
O2 O 0.40059(19) 0.19607(13) 0.49637(13) 0.0346(3) Uani 1 1 d . . .
O3 O 0.5645(2) 0.23867(17) 0.28985(16) 0.0562(5) Uani 1 1 d . . .
O4 O 0.4006(5) 0.4301(4) 0.0950(3) 0.1351(13) Uani 1 1 d D . .
O5 O 0.2463(5) 0.2952(3) 0.2042(3) 0.1104(10) Uani 1 1 d D U .
N1 N 0.3998(2) -0.04602(16) 0.35511(16) 0.0314(3) Uani 1 1 d . . .
N2 N 0.2061(2) -0.20417(17) -0.01122(17) 0.0376(4) Uani 1 1 d . . .
H2 H 0.2823 -0.2532 -0.0778 0.045 Uiso 1 1 calc R U .
N3 N 0.3099(3) 0.3899(3) 0.1983(2) 0.0697(7) Uani 1 1 d D U .
C1 C 0.2485(3) 0.0227(2) 0.3523(2) 0.0455(5) Uani 1 1 d . . .
H1 H 0.1778 0.0804 0.4243 0.055 Uiso 1 1 calc R U .
C2 C 0.1915(3) 0.0123(2) 0.2474(3) 0.0493(6) Uani 1 1 d . . .
H2A H 0.0852 0.0630 0.2496 0.059 Uiso 1 1 calc R U .
C3 C 0.2923(3) -0.0732(2) 0.1398(2) 0.0364(5) Uani 1 1 d . . .
C4 C 0.4445(3) -0.1493(2) 0.1453(2) 0.0421(5) Uani 1 1 d . . .
H4 H 0.5139 -0.2114 0.0768 0.051 Uiso 1 1 calc R U .
C5 C 0.4934(3) -0.1327(2) 0.2534(2) 0.0387(5) Uani 1 1 d . . .
H5 H 0.5968 -0.1847 0.2552 0.046 Uiso 1 1 calc R U .
C6 C 0.2413(4) -0.0771(2) 0.0180(2) 0.0491(6) Uani 1 1 d . . .
H6A H 0.1360 -0.0113 0.0315 0.059 Uiso 1 1 calc R U .
H6B H 0.3366 -0.0546 -0.0586 0.059 Uiso 1 1 calc R U .
C7 C 0.0581(3) -0.24549(18) 0.06349(19) 0.0311(4) Uani 1 1 d . . .
C8 C 0.0324(2) -0.37768(17) 0.02643(18) 0.0270(4) Uani 1 1 d . . .
C9 C -0.1168(4) -0.4220(3) 0.1047(3) 0.0710(10) Uani 1 1 d . . .
H9 H -0.1985 -0.3693 0.1773 0.085 Uiso 1 1 calc R U .
C10 C -0.1498(4) -0.5432(3) 0.0789(3) 0.0694(10) Uani 1 1 d . . .
H10 H -0.2528 -0.5706 0.1340 0.083 Uiso 1 1 calc R U .
C11 C 0.4417(3) 0.2680(2) 0.3994(2) 0.0351(4) Uani 1 1 d . . .
C12 C 0.3316(3) 0.4040(2) 0.4197(2) 0.0419(5) Uani 1 1 d . . .
C13 C 0.2791(3) 0.4645(3) 0.3218(3) 0.0533(6) Uani 1 1 d . . .
C14 C 0.1912(5) 0.5922(3) 0.3364(4) 0.0802(10) Uani 1 1 d . . .
H14 H 0.1579 0.6295 0.2683 0.096 Uiso 1 1 calc R U .
C15 C 0.1538(5) 0.6625(3) 0.4514(5) 0.0913(12) Uani 1 1 d . . .
H15 H 0.0952 0.7490 0.4622 0.110 Uiso 1 1 calc R U .
C16 C 0.2020(5) 0.6069(3) 0.5522(4) 0.0852(11) Uani 1 1 d . . .
H16 H 0.1753 0.6557 0.6310 0.102 Uiso 1 1 calc R U .
C17 C 0.2907(4) 0.4777(3) 0.5368(3) 0.0632(7) Uani 1 1 d . . .
H17 H 0.3227 0.4406 0.6056 0.076 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 . 2_656
O2 Ni1 O1W 90.54(6) . 2_656
O2 Ni1 O1W 89.46(5) 2_656 2_656
O2 Ni1 O1W 89.46(6) . .
O2 Ni1 O1W 90.54(6) 2_656 .
O1W Ni1 O1W 180.0 2_656 .
O2 Ni1 N1 90.42(6) . .
O2 Ni1 N1 89.58(6) 2_656 .
O1W Ni1 N1 91.24(6) 2_656 .
O1W Ni1 N1 88.76(6) . .
O2 Ni1 N1 89.58(6) . 2_656
O2 Ni1 N1 90.42(6) 2_656 2_656
O1W Ni1 N1 88.76(6) 2_656 2_656
O1W Ni1 N1 91.24(6) . 2_656
N1 Ni1 N1 180.0 . 2_656
Ni1 O1W H1A 121.4 . .
Ni1 O1W H1B 102.5 . .
H1A O1W H1B 110.4 . .
C11 O2 Ni1 127.51(13) . .
C1 N1 C5 116.78(18) . .
C1 N1 Ni1 120.60(13) . .
C5 N1 Ni1 122.10(14) . .
C7 N2 C6 121.19(19) . .
C7 N2 H2 119.4 . .
C6 N2 H2 119.4 . .
O5 N3 O4 123.7(3) . .
O5 N3 C13 119.2(3) . .
O4 N3 C13 117.1(3) . .
N1 C1 C2 123.2(2) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.9(2) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 117.12(19) . .
C2 C3 C6 120.8(2) . .
C4 C3 C6 122.0(2) . .
C3 C4 C5 119.5(2) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
N1 C5 C4 123.3(2) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C6 C3 113.71(17) . .
N2 C6 H6A 108.8 . .
C3 C6 H6A 108.8 . .
N2 C6 H6B 108.8 . .
C3 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O1 C7 N2 121.55(18) . .
O1 C7 C8 120.71(18) . .
N2 C7 C8 117.74(17) . .
C10 C8 C9 117.86(19) 2_545 .
C10 C8 C7 124.17(18) 2_545 .
C9 C8 C7 117.97(18) . .
C8 C9 C10 121.8(2) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C8 C10 C9 120.4(2) 2_545 .
C8 C10 H10 119.8 2_545 .
C9 C10 H10 119.8 . .
O3 C11 O2 126.45(19) . .
O3 C11 C12 117.27(19) . .
O2 C11 C12 116.27(18) . .
C13 C12 C17 116.9(2) . .
C13 C12 C11 122.9(2) . .
C17 C12 C11 119.9(2) . .
C14 C13 C12 123.0(3) . .
C14 C13 N3 117.3(3) . .
C12 C13 N3 119.7(2) . .
C15 C14 C13 119.0(3) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 120.4(3) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C17 120.3(3) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C17 C16 120.4(3) . .
C12 C17 H17 119.8 . .
C16 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 2.0646(14) .
Ni1 O2 2.0646(14) 2_656
Ni1 O1W 2.0938(13) 2_656
Ni1 O1W 2.0938(13) .
Ni1 N1 2.1044(16) .
Ni1 N1 2.1045(16) 2_656
O1W H1A 0.8909 .
O1W H1B 0.8965 .
O1 C7 1.227(2) .
O2 C11 1.257(2) .
O3 C11 1.243(3) .
O4 N3 1.211(3) .
O5 N3 1.182(3) .
N1 C1 1.330(3) .
N1 C5 1.334(3) .
N2 C7 1.332(3) .
N2 C6 1.461(3) .
N2 H2 0.8600 .
N3 C13 1.467(4) .
C1 C2 1.382(3) .
C1 H1 0.9300 .
C2 C3 1.377(3) .
C2 H2A 0.9300 .
C3 C4 1.378(3) .
C3 C6 1.518(3) .
C4 C5 1.384(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.505(2) .
C8 C10 1.360(3) 2_545
C8 C9 1.365(3) .
C9 C10 1.386(3) .
C9 H9 0.9300 .
C10 C8 1.360(3) 2_545
C10 H10 0.9300 .
C11 C12 1.510(3) .
C12 C13 1.383(3) .
C12 C17 1.386(4) .
C13 C14 1.377(4) .
C14 C15 1.355(6) .
C14 H14 0.9300 .
C15 C16 1.374(6) .
C15 H15 0.9300 .
C16 C17 1.393(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 H2 O3 0.86 2.19 2.898(2) 139 2_655
O1W H1A O1 0.89 1.91 2.796(2) 178 2_556
O1W H1B O3 0.90 1.84 2.689(2) 156 2_656
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 -3.3(3) . .
Ni1 N1 C1 C2 168.63(19) . .
N1 C1 C2 C3 0.6(4) . .
C1 C2 C3 C4 2.6(3) . .
C1 C2 C3 C6 -174.3(2) . .
C2 C3 C4 C5 -3.0(3) . .
C6 C3 C4 C5 173.83(19) . .
C1 N1 C5 C4 2.9(3) . .
Ni1 N1 C5 C4 -168.93(17) . .
C3 C4 C5 N1 0.3(3) . .
C7 N2 C6 C3 73.4(3) . .
C2 C3 C6 N2 -119.9(2) . .
C4 C3 C6 N2 63.3(3) . .
C6 N2 C7 O1 -1.0(3) . .
C6 N2 C7 C8 180.00(18) . .
O1 C7 C8 C10 -179.6(3) . 2_545
N2 C7 C8 C10 -0.6(3) . 2_545
O1 C7 C8 C9 -0.7(3) . .
N2 C7 C8 C9 178.3(2) . .
C10 C8 C9 C10 -0.1(6) 2_545 .
C7 C8 C9 C10 -179.1(3) . .
C8 C9 C10 C8 0.1(6) . 2_545
Ni1 O2 C11 O3 -8.3(3) . .
Ni1 O2 C11 C12 172.66(13) . .
O3 C11 C12 C13 40.5(3) . .
O2 C11 C12 C13 -140.3(2) . .
O3 C11 C12 C17 -134.5(3) . .
O2 C11 C12 C17 44.7(3) . .
C17 C12 C13 C14 0.5(4) . .
C11 C12 C13 C14 -174.6(3) . .
C17 C12 C13 N3 -176.8(2) . .
C11 C12 C13 N3 8.1(4) . .
O5 N3 C13 C14 -118.3(4) . .
O4 N3 C13 C14 61.7(4) . .
O5 N3 C13 C12 59.2(4) . .
O4 N3 C13 C12 -120.9(3) . .
C12 C13 C14 C15 0.0(5) . .
N3 C13 C14 C15 177.3(3) . .
C13 C14 C15 C16 -0.4(6) . .
C14 C15 C16 C17 0.3(6) . .
C13 C12 C17 C16 -0.6(4) . .
C11 C12 C17 C16 174.7(3) . .
C15 C16 C17 C12 0.2(5) . .
