Two-step spin crossover by guest-disorder induced local symmetry breaking within a 3D Hofmann-like framework
Kepert, Cameron J.; Windsor, Hunter; Lewis, William; Neville, Suzanne M.; Duyker, Samuel; D'Alessandro, Deanna Michelle; Chemical Communications  (2022) –; doi:10.1039/D2CC03780G

data_7130866
_publ_section_title
;
 Two-step spin crossover by guest-disorder induced local symmetry breaking
 within a 3D Hofmann-like framework
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03780G
_journal_year                    2022
_chemical_formula_moiety
'2(C20 H10 Au2 Fe N8 S), 2(C9 H6), 2(C2 H3 N), C2 H3 N'
_chemical_formula_sum            'C32 H20.5 Au2 Fe N9.5 S'
_chemical_formula_weight         1019.92
_chemical_melting_point          ?
_chemical_name_common            '[Fe(dpbtz)(Au(CN)2)2].chrysene.MeCN'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-16 deposited with the CCDC.	2022-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.294(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5337(6)
_cell_length_b                   10.1502(3)
_cell_length_c                   20.2438(6)
_cell_measurement_reflns_used    10464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7560
_cell_measurement_theta_min      3.3640
_cell_volume                     3172.60(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.79a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_min         3.315
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.086
_refine_diff_density_max         3.637
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7892
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+49.5210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6047
_reflns_number_total             7892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03780g2.cif
_cod_data_source_block           chrysene100
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3172.60(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C32 H20.50 Au2 Fe N9.50 S'
_cod_database_code               7130866
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.487
_shelx_res_checksum              45043
_shelx_hkl_checksum              87549