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_7715545
_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 H22 B2 Fe N6'
_chemical_formula_sum            'C29 H39 B2 Fe N7 O4'
_chemical_formula_weight         627.14
_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   mixed
_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                   9.8102(6)
_cell_length_b                   9.8102(6)
_cell_length_c                   17.649(3)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.31
_cell_volume                     1698.5(3)
_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      300.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0614
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.483
_diffrn_reflns_theta_min         2.308
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0400
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         891
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0837P)^2^+0.8650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                813
_reflns_number_total             891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00204k2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7715542--7715547.cif.'
_cod_original_cell_volume        1698.5(4)
_cod_database_code               7715545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.985
_shelx_estimated_absorpt_t_min   0.909
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.64(6)
 0.36(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,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 B1 \\sim C5: within 5A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 5A
Uanis(B1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Fixed Sof: H1A(0.25) H1B(0.25) H1C(0.25) C5(0.25)
 Fixed Z: C5(0.5)
6.a Riding coordinates:
 B1(H1A,H1B,H1C)
6.b 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              69417
_shelx_fab_checksum              17631
_olex2_submission_special_instructions 'No special instructions were received'