A New S = 0 ⇄ S = 2 “Spin-Crossover” Scenario Found in a Nickel(II) Bis(nitroxide) System
Homma, Yuta; Ishida, Takayuki; Chemistry of Materials 30 (2018) 1835–; doi:10.1021/acs.chemmater.7b05357

data_4003125
_publ_section_title
;
 A New S = 0 &#x21C4; S = 2 &#x201C;Spin-Crossover&#x201D; Scenario Found
 in a Nickel(II) Bis(nitroxide) System
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1835
_journal_paper_doi               10.1021/acs.chemmater.7b05357
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C30 H34 Cl2 N4 Ni O2'
_chemical_formula_sum            'C30 H34 Cl2 N4 Ni O2'
_chemical_formula_weight         612.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.2146(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.5301(18)
_cell_length_b                   16.485(2)
_cell_length_c                   13.905(2)
_cell_measurement_reflns_used    13169
_cell_measurement_temperature    400
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     3069.6(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      400
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            49974
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6379
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 4.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                5943
_reflns_number_total             6381
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            cm7b05357_si_004.cif
_cod_data_source_block           '[Ni(phpyNO)2Cl2]_400K'
_cod_database_code               4003125