Modulation of the ligand-based fluorescence of 3d metal complexes upon spin state change
Charles Lochenie; Kristina G. Wagner; Matthias Karg; Birgit Weber; Journal of Materials Chemistry C 3 (2015) 7925–7935; doi:10.1039/C5TC00837A

data_7234376
_publ_section_title
;
 Modulation of the ligand-based fluorescence of 3d metal complexes upon
 spin state change
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7925
_journal_page_last               7935
_journal_paper_doi               10.1039/C5TC00837A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C26 H24 N4 Ni O6'
_chemical_formula_sum            'C26 H24 N4 Ni O6'
_chemical_formula_weight         547.20
_chemical_name_common            '[NiL26a]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                101.906(19)
_cell_angle_beta                 91.824(20)
_cell_angle_gamma                93.995(20)
_cell_formula_units_Z            2
_cell_length_a                   4.084(1)
_cell_length_b                   12.918(3)
_cell_length_c                   22.854(6)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      1.7
_cell_volume                     1175.6(5)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  STOE-STADIVARI
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.2422
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8045
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.821
_diffrn_reflns_theta_min         1.681
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.059
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.680
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.680
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0092P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1620
_reflns_number_total             4136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7925.cif
_cod_data_source_block           cl041
_cod_database_code               7234376
_shelx_res_checksum              53560
_shelx_hkl_checksum              59664