Two-dimensional spin-crossover coordination polymers based on the 1,1,2,2-tetra(pyridin-4-yl)ethene ligand.
Wu, Meng-Ling; Chen, Yan-Cong; Ruan, Ze-Yu; Ni, Zhao-Ping; Wu, Si-Guo; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7470–7476; doi:10.1039/d4dt00204k

data_7715547
_publ_section_title
;
 Two-dimensional spin-crossover coordination polymers based on the
 1,1,2,2-tetra(pyridin-4-yl)ethene ligand.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7470
_journal_page_last               7476
_journal_paper_doi               10.1039/d4dt00204k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H16 Fe N6 S2'
_chemical_formula_sum            'C27.5 H29.5 Fe N6.5 O3.5 S2'
_chemical_formula_weight         627.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-19 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8267(12)
_cell_length_b                   9.8267(12)
_cell_length_c                   16.767(4)
_cell_measurement_reflns_used    3454
_cell_measurement_temperature    250.15
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.40
_cell_volume                     1619.1(5)
_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)'
_diffrn_ambient_temperature      250.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6100
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         2.932
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.85(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         939
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0787P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                830
_reflns_number_total             939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00204k2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715542--7715547.cif.'
_cod_original_cell_volume        1619.1(6)
_cod_original_formula_sum        'C27.50 H29.50 Fe N6.50 O3.50 S2'
_cod_database_code               7715547
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.976
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.15(5)
 0.85(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C4-C5
 1.45 with sigma of 0.02
 C5-C5_$1
 1.32 with sigma of 0.02
 C3_$2-C5_$2 \\sim C5_$2-C3
 with sigma of 0.02
 C4_$3-C5_$4 \\sim C5_$4-C4
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N2 \\sim C2 \\sim C3 \\sim C4 \\sim C5: within 5A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 5A
Uanis(S1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: C5(0.25)
 Fixed Z: C5(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              91105
_shelx_fab_checksum              86593
_olex2_submission_special_instructions 'No special instructions were received'