Cyanometallic charge engineering in spin crossover metal-organic frameworks.
Lyu, Bang-Heng; Xie, Kai-Ping; Cui, Wen; Chen, Yan-Cong; Chen, Guan-Xi; Wu, Si-Guo; Tong, Ming-Liang; Chemical communications (Cambridge, England) 60 (2024) 4318–4321; doi:10.1039/d4cc00673a

data_7132880
_publ_section_title
;
 Cyanometallic charge engineering in spin crossover metal-organic
 frameworks.
;
_journal_issue                   32
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4318
_journal_page_last               4321
_journal_paper_doi               10.1039/d4cc00673a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C48 H32 Au Br Fe N6, 1[H2O], 4.5[C2H2Cl4]'
_chemical_formula_sum            'C57 H43 Au Br Cl18 Fe N6 O'
_chemical_formula_weight         1798.80
_space_group_crystal_system      orthorhombic
_space_group_IT_number           47
_space_group_name_Hall           '-P 2 2'
_space_group_name_H-M_alt        'P m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.4824(5)
_cell_length_b                   14.6177(9)
_cell_length_c                   17.0399(9)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    255.00
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.39
_cell_volume                     2611.0(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      255.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26797
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.869
_diffrn_reflns_theta_min         2.281
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.414
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0867 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.7489.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       block
_exptl_crystal_F_000             881
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.155
_refine_diff_density_max         4.953
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         3502
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0969
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2800
_reflns_number_total             3502
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00673a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7132879--7132883.cif.'
_cod_database_code               7132880
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.706
_shelx_estimated_absorpt_t_min   0.571
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Br1A(0.0625) Br1(0.0625) C7(0.5) H7(0.5) C7A(0.5) H7A(0.5) C6(0.5)
 H6(0.5) C6A(0.5) H6A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C7A(H7A), C3(H3), C6(H6), C6A(H6A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              23980
_shelx_fab_checksum              31340
_olex2_submission_special_instructions 'No special instructions were received'