Light-induced spin-crossover magnet.
Ohkoshi, Shin-Ichi; Imoto, Kenta; Tsunobuchi, Yoshihide; Takano, Shinjiro; Tokoro, Hiroko; Nature chemistry 3 (2011) 564–569; doi:10.1038/nchem.1067

data_1507946
_publ_section_title
;
 Light-induced spin-crossover magnet.
;
_journal_issue                   7
_journal_name_full               'Nature chemistry'
_journal_page_first              564
_journal_page_last               569
_journal_paper_doi               10.1038/nchem.1067
_journal_volume                  3
_journal_year                    2011
_chemical_formula_moiety         'C56 H48.2 Mn2 N24 Nb O8.20 '
_chemical_formula_sum            'C56 H48.2 Mn2 N24 Nb O8.2'
_chemical_formula_weight         1391.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2011-04-08
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.5155(15)
_cell_length_b                   20.5155(15)
_cell_length_c                   15.0907(13)
_cell_measurement_reflns_used    24541
_cell_measurement_temperature    294.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6351.5(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      294.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30586
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2834.40
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3642
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0501P)^2^+28.7214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                3272
_reflns_number_total             3642
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            nchem.1067-s2.cif
_cod_data_source_block           '_20100518mnnb'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C56 H48.2 Mn2 N24 Nb O8.20 '
_cod_database_code               1507946