Ambient-Temperature Spin-State Switching Achieved by Protonation of the Amino Group in [Fe(H2Bpz2)2(bipy-NH2)].
Luo, Yang-Hui; Nihei, Masayuki; Wen, Gao-Ju; Sun, Bai-Wang; Oshio, Hiroki; Inorganic chemistry 55 (2016) 8147–8152; doi:10.1021/acs.inorgchem.6b01193

data_4348476
_publ_section_title
;
 Ambient-Temperature Spin-State Switching Achieved by Protonation of the
 Amino Group in [Fe(H2Bpz2)2(bipy-NH2)].
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8147
_journal_page_last               8152
_journal_paper_doi               10.1021/acs.inorgchem.6b01193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C22 H26 B2 Fe N12, C H4 O'
_chemical_formula_sum            'C23 H30 B2 Fe N12 O'
_chemical_formula_weight         568.06
_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   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                89.149(2)
_cell_angle_beta                 80.014(2)
_cell_angle_gamma                67.328(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4015(17)
_cell_length_b                   11.5188(19)
_cell_length_c                   12.280(2)
_cell_measurement_reflns_used    4938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.69
_cell_volume                     1334.9(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku SCXmini diffractometer'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6123
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.687
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       Block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+1.1495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3889
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01193_si_002.cif
_cod_data_source_block           lyh030904
_cod_database_code               4348476
_shelxl_version_number           2014-3
_shelx_res_checksum              84407
_shelx_hkl_checksum              47153