Direct crystallographic evidence of the reversible photo-formation and thermo-rupture of a coordination bond inducing spin-crossover phenomenon
Aguila, David; Dechambenoit, Pierre; Rouzieres, Mathieu; Mathoniere, Corine; Clerac, Rodolphe; Chem. Commun.  (2017) –; doi:10.1039/C7CC06215J

data_7120745
_publ_section_title
;
 Direct crystallographic evidence of the reversible photo-formation and
 thermo-rupture of a coordination bond inducing spin-crossover phenomenon
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06215J
_journal_year                    2017
_chemical_formula_moiety         'C17 H23 Fe N7, C H4 O'
_chemical_formula_sum            'C18 H27 Fe N7 O'
_chemical_formula_weight         413.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-09 deposited with the CCDC.
2017-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.491(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8196(19)
_cell_length_b                   11.5806(18)
_cell_length_c                   15.777(3)
_cell_measurement_reflns_used    3834
_cell_measurement_temperature    82(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.58
_cell_volume                     1970.7(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker APEX2, intrinsic phasing'
_diffrn_ambient_temperature      82(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1521
_diffrn_reflns_av_unetI/netI     0.1246
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23738
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.454
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2271
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc06215j2.cif
_cod_data_source_block           shelx_CCDC3
_cod_database_code               7120745
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.6094
_shelx_estimated_absorpt_t_max   0.7452
_shelx_res_checksum              21479