A half-salamo-based pyridine-containing ligand and its novel Ni^II^ complexes including different auxiliary ligands: syntheses, structures, fluorescence properties, DFT calculations and Hirshfeld surface analysis
Feng, Tao; Li, Li-Li; Li, Ya-Juan; Dong, Wen-Kui; Acta Crystallographica Section B 77 (2021) 168–181; doi:10.1107/S2052520620016157

data_2108768
_publ_section_title
;
 A half-salamo-based pyridine-containing ligand and its novel Ni^II^
 complexes including different auxiliary ligands: syntheses, structures,
 fluorescence properties, DFT calculations and Hirshfeld surface analysis
;
_journal_coeditor_code           RA5088
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               181
_journal_paper_doi               10.1107/S2052520620016157
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Ni2 (C16 H16 N3 O4)2 (N C S)2]'
_chemical_formula_moiety         'C34 H32 N8 Ni2 O8 S2'
_chemical_formula_sum            'C34 H32 N8 Ni2 O8 S2'
_chemical_formula_weight         862.21
_chemical_name_systematic
Bis{\m-2-methoxy-6-[8-(pyridin-2-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]phenolato}bis[thiocyanatonickel(II)]
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 101.1780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9403(3)
_cell_length_b                   11.5796(3)
_cell_length_c                   16.0806(5)
_cell_measurement_reflns_used    5793
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.212
_cell_measurement_theta_min      2.582
_cell_volume                     1815.84(9)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.494
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0664
_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/[\s^2^(Fo^2^)+(0.0697P)^2^+5.6150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2648
_reflns_number_total             3369
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {1e828a75-0936-44a3-b130-73830596f18f}
_cod_data_source_file            ra5088sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2108768--2108770.cif.'
_cod_database_code               2108768
_cod_database_fobs_code          2108768
_shelx_estimated_absorpt_t_max   0.899
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C9(H9), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c)
;
_shelx_res_checksum              70833
_shelx_hkl_checksum              27995
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'