Polycarboxylate-directed semi-rigid pyridyl-amide-based various Ni<sup>II</sup> complexes: electrochemical properties and enhancements of photocatalytic activities by calcination.
Wang, Xiuli; Xiong, Ying; Liu, Guocheng; Lin, Hongyan; Wang, Xiang; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9903–9911; doi:10.1039/c8dt00836a

data_7046937
_publ_section_title
;
 Polycarboxylate-directed semi-rigid pyridyl-amide-based various
 Ni<sup>II</sup> complexes: electrochemical properties and enhancements of
 photocatalytic activities by calcination.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9903
_journal_page_last               9911
_journal_paper_doi               10.1039/c8dt00836a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C58 H58 N8 Ni2 O17'
_chemical_formula_weight         1256.54
_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
;
2017-07-24 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                103.9720(10)
_cell_angle_beta                 95.2220(10)
_cell_angle_gamma                91.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3335(6)
_cell_length_b                   14.1746(7)
_cell_length_c                   17.1395(8)
_cell_measurement_reflns_used    8085
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.216
_cell_measurement_theta_min      1.231
_cell_volume                     2891.4(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.216
_diffrn_reflns_theta_min         1.231
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Cyan
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0491
_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/[\s^2^(Fo^2^)+(0.0974P)^2^+2.5546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1777
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9256
_reflns_number_total             14163
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00836a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7046935--7046938.cif.'
_cod_database_code               7046937
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.924
_shelx_res_checksum              89106