Spin-Crossover Modulation via Single-Crystal to Single-Crystal Photochemical [2+2] Reaction in Hofmann-Type Frameworks
Wang, Long-Fei; Zhuang, Wei-Man; Guo-Zhang, Huang; Chen, Yan-Cong; Qiu, Jiang-Zhen; Ni, Zhao-Ping; Tong, Ming-Liang; Chemical Science  (2019) –; doi:10.1039/C9SC02274K

data_1551944
_publ_section_title
;
 Spin-Crossover Modulation via Single-Crystal to Single-Crystal
 Photochemical [2+2] Reaction in Hofmann-Type Frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02274K
_journal_year                    2019
_chemical_formula_moiety         '0.5(C56 H40 Ag4 Fe2 N16)'
_chemical_formula_sum            'C28 H20 Ag2 Fe N8'
_chemical_formula_weight         740.11
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-18 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.962(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6431(2)
_cell_length_b                   15.4288(4)
_cell_length_c                   12.7452(3)
_cell_measurement_reflns_used    4634
_cell_measurement_temperature    120
_cell_measurement_theta_max      75.5930
_cell_measurement_theta_min      5.1950
_cell_volume                     1358.04(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        62.988
_diffrn_reflns_theta_max         62.988
_diffrn_reflns_theta_min         5.204
_exptl_absorpt_coefficient_mu    15.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.208
_exptl_transmission_factor_min   0.200
_refine_diff_density_max         1.778
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0759P)^2^+1.0642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1180
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1933
_reflns_number_total             2183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02274k2.cif
_cod_data_source_block           a_CCDC2
_cod_original_cell_volume        1358.04(6)
_cod_database_code               1551944
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.296
_shelx_estimated_absorpt_t_min   0.242
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C3(H3), C6(H6), C4(H4), C8(H8), C11(H11), C12(H12), C14(H14),
 C13(H13)
;
_shelx_res_checksum              57728
_olex2_submission_special_instructions 'No special instructions were received'