#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:51:38 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/00/7240025.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_7240025
loop_
_publ_author_name
'Zhao, Jing'
'Luan, Jian'
'Yu, Huixuan'
'Liu, Guocheng'
'Lin, Hongyan'
'Wang, Xiuli'
'Chen, Baokuan'
_publ_section_title
;
 Five naphthalene-amide-bridged Ni(ii) complexes: electrochemistry,
 bifunctional fluorescence responses, removal of contaminants and
 optimization by CVD
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1330
_journal_page_last               1339
_journal_paper_doi               10.1039/C9CE01764J
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C32 H28 N4 Ni O8'
_chemical_formula_weight         655.29
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-12-17 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                62.4040(10)
_cell_angle_beta                 89.1580(10)
_cell_angle_gamma                74.8170(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6799(3)
_cell_length_b                   10.5256(5)
_cell_length_c                   10.9153(5)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.12
_cell_volume                     748.78(6)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5484
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.9014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0274
_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)+(0.0364P)²+0.3371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                3489
_reflns_number_total             3662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9ce01764j2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240025--7240029.cif.
;
_cod_database_code               7240025
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.5000 0.0000 0.5000 0.01690(7) Uani 1 2 d S . .
O1W O 0.66995(13) -0.03165(11) 0.66594(10) 0.0241(2) Uani 1 1 d . . .
H1WA H 0.7175 0.0278 0.6761 0.029 Uiso 1 1 d R . .
H1WB H 0.6646 -0.0999 0.7467 0.029 Uiso 1 1 d R . .
O1 O 0.69999(13) -0.15759(10) 0.47619(11) 0.0241(2) Uani 1 1 d . . .
N1 N 0.61739(15) 0.16747(12) 0.37012(12) 0.0208(2) Uani 1 1 d . . .
C1 C 0.52298(18) 0.31227(14) 0.29572(14) 0.0210(2) Uani 1 1 d . . .
H1A H 0.3969 0.3377 0.2910 0.025 Uiso 1 1 calc R . .
O2 O 0.53833(14) -0.24006(12) 0.37406(12) 0.0290(2) Uani 1 1 d . . .
N2 N 0.57972(17) 0.69337(13) 0.13834(13) 0.0262(2) Uani 1 1 d . . .
H2A H 0.5786 0.7174 0.2038 0.031 Uiso 1 1 calc R . .
C2 C 0.60300(18) 0.42627(15) 0.22534(14) 0.0225(3) Uani 1 1 d . . .
C3 C 0.7911(2) 0.38616(17) 0.23182(17) 0.0311(3) Uani 1 1 d . . .
H3A H 0.8501 0.4591 0.1859 0.037 Uiso 1 1 calc R . .
C4 C 0.8905(2) 0.23709(18) 0.30691(17) 0.0313(3) Uani 1 1 d . . .
H4A H 1.0166 0.2086 0.3118 0.038 Uiso 1 1 calc R . .
O5 O 0.67106(18) 0.72738(13) -0.06958(12) 0.0362(3) Uani 1 1 d . . .
C5 C 0.79909(19) 0.13158(16) 0.37431(15) 0.0256(3) Uani 1 1 d . . .
H5A H 0.8661 0.0315 0.4247 0.031 Uiso 1 1 calc R . .
C6 C 0.4844(2) 0.58719(15) 0.14738(17) 0.0282(3) Uani 1 1 d . . .
H6A H 0.4434 0.6096 0.0540 0.034 Uiso 1 1 calc R . .
H6B H 0.3778 0.5988 0.1943 0.034 Uiso 1 1 calc R . .
C7 C 0.6691(2) 0.75414(15) 0.02968(15) 0.0251(3) Uani 1 1 d . . .
C8 C 0.77189(19) 0.85556(15) 0.03355(14) 0.0239(3) Uani 1 1 d . . .
C9 C 0.9287(2) 0.85838(16) -0.02853(16) 0.0271(3) Uani 1 1 d . . .
H9A H 0.9679 0.7974 -0.0695 0.033 Uiso 1 1 calc R . .
C10 C 1.0314(2) 0.95326(15) -0.03079(15) 0.0245(3) Uani 1 1 d . . .
C11 C 1.1948(2) 0.95743(17) -0.09326(16) 0.0280(3) Uani 1 1 d . . .
H11A H 1.2375 0.8956 -0.1330 0.034 Uiso 1 1 calc R . .
C12 C 1.2898(2) 1.05144(16) -0.09555(15) 0.0268(3) Uani 1 1 d . . .
H12A H 1.3956 1.0543 -0.1381 0.032 Uiso 1 1 calc R . .
C13 C 0.84689(19) -0.37849(15) 0.46724(15) 0.0238(3) Uani 1 1 d . . .
C14 C 1.0197(2) -0.35945(16) 0.46167(18) 0.0300(3) Uani 1 1 d . . .
H14A H 1.0332 -0.2654 0.4359 0.036 Uiso 1 1 calc R . .
C15 C 1.1727(2) -0.48044(16) 0.49448(18) 0.0302(3) Uani 1 1 d . . .
H15A H 1.2881 -0.4671 0.4909 0.036 Uiso 1 1 calc R . .
C16 C 0.68121(18) -0.24824(14) 0.43556(14) 0.0218(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
_geom_angle_publ_flag
O1 Ni1 O1 180.0 . 2_656 ?
O1 Ni1 O1W 90.93(4) . 2_656 ?
O1 Ni1 O1W 89.07(4) 2_656 2_656 ?
O1 Ni1 O1W 89.07(4) . . ?
O1 Ni1 O1W 90.93(4) 2_656 . ?
O1W Ni1 O1W 180.0 2_656 . ?
O1 Ni1 N1 90.15(4) . . ?
O1 Ni1 N1 89.85(4) 2_656 . ?
O1W Ni1 N1 93.13(4) 2_656 . ?
O1W Ni1 N1 86.87(4) . . ?
O1 Ni1 N1 89.85(4) . 2_656 ?
O1 Ni1 N1 90.15(4) 2_656 2_656 ?
O1W Ni1 N1 86.87(4) 2_656 2_656 ?
O1W Ni1 N1 93.13(4) . 2_656 ?
N1 Ni1 N1 180.00(5) . 2_656 ?
C16 O1 Ni1 128.07(9) . . ?
C1 N1 C5 117.75(11) . . ?
C1 N1 Ni1 123.37(9) . . ?
C5 N1 Ni1 118.37(9) . . ?
N1 C1 C2 123.65(12) . . ?
C7 N2 C6 120.94(13) . . ?
C3 C2 C1 117.42(13) . . ?
C3 C2 C6 122.99(12) . . ?
C1 C2 C6 119.58(12) . . ?
C4 C3 C2 119.68(13) . . ?
C5 C4 C3 118.79(13) . . ?
N1 C5 C4 122.70(13) . . ?
N2 C6 C2 112.42(12) . . ?
O5 C7 N2 122.46(13) . . ?
O5 C7 C8 120.51(13) . . ?
N2 C7 C8 117.02(13) . . ?
C9 C8 C12 120.17(12) . 2_775 ?
C9 C8 C7 117.61(13) . . ?
C12 C8 C7 122.20(13) 2_775 . ?
C8 C9 C10 120.74(13) . . ?
C10 C10 C9 118.90(16) 2_775 . ?
C10 C10 C11 119.22(15) 2_775 . ?
C9 C10 C11 121.88(13) . . ?
C12 C11 C10 120.64(13) . . ?
C11 C12 C8 120.32(13) . 2_775 ?
C14 C13 C15 119.64(12) . 2_746 ?
C14 C13 C16 120.34(12) . . ?
C15 C13 C16 120.00(13) 2_746 . ?
C13 C14 C15 120.33(13) . . ?
C14 C15 C13 120.03(14) . 2_746 ?
O2 C16 O1 125.97(12) . . ?
O2 C16 C13 118.37(12) . . ?
O1 C16 C13 115.65(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.0570(9) . ?
Ni1 O1 2.0570(9) 2_656 ?
Ni1 O1W 2.0923(10) 2_656 ?
Ni1 O1W 2.0923(10) . ?
Ni1 N1 2.0998(11) . ?
Ni1 N1 2.0998(11) 2_656 ?
O1 C16 1.2625(16) . ?
N1 C1 1.3416(17) . ?
N1 C5 1.3424(17) . ?
C1 C2 1.3878(18) . ?
O2 C16 1.2573(17) . ?
N2 C7 1.3381(19) . ?
N2 C6 1.4557(17) . ?
C2 C3 1.388(2) . ?
C2 C6 1.5172(19) . ?
C3 C4 1.384(2) . ?
C4 C5 1.380(2) . ?
O5 C7 1.2384(18) . ?
C7 C8 1.4994(18) . ?
C8 C9 1.373(2) . ?
C8 C12 1.415(2) 2_775 ?
C9 C10 1.4177(19) . ?
C10 C10 1.417(3) 2_775 ?
C10 C11 1.421(2) . ?
C11 C12 1.367(2) . ?
C12 C8 1.415(2) 2_775 ?
C13 C14 1.389(2) . ?
C13 C15 1.394(2) 2_746 ?
C13 C16 1.5094(17) . ?
C14 C15 1.3917(19) . ?
C15 C13 1.394(2) 2_746 ?
