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_7715542
_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, 1[H2O], 2[CH3OH], 1[C3H7NO]'
_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                   9.5472(3)
_cell_length_b                   9.5472(3)
_cell_length_c                   16.7921(10)
_cell_measurement_reflns_used    3473
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.43
_cell_volume                     1530.58(11)
_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      120.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5330
_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         26.373
_diffrn_reflns_theta_min         2.454
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8124.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         796
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+0.5412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.611
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                761
_reflns_number_total             796
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00204k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715542--7715547.cif.'
_cod_original_cell_volume        1530.58(13)
_cod_database_code               7715542
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.87(5)
 0.13(5)
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_$5-C5_$5 \\sim C5_$5-C3
 with sigma of 0.02
 C4_$6-C5_$7 \\sim C5_$7-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_special_details
;
A solvent mask was calculated and 132 electrons were 
found in a volume of 554\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O], 2[CH3OH], 1[C3H7NO] per Formula Unit 
which account for 172 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              62466
_shelx_fab_checksum              45078
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'