Two 2D spin-crossover coordination polymers constructed by [Pd(SCN)<sub>4</sub>]<sup>2-</sup> building blocks.
Xie, Kai-Ping; Peng, Zhi-Zhen; Ruan, Ze-Yu; Fan, Wei-Ding; Chen, Yan-Ru; Zheng, Xiao-Dan; Zou, Yu-Bo; Wu, Si-Guo; Xiao, Zi-Cheng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15681–15687; doi:10.1039/d4dt02005g

data_7716943
_publ_section_title
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 Two 2D spin-crossover coordination polymers constructed by
 [Pd(SCN)<sub>4</sub>]<sup>2-</sup> building blocks.
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_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15681
_journal_page_last               15687
_journal_paper_doi               10.1039/d4dt02005g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H36 Fe2 N20 Pd2 S8, 5[CH3CN]'
_chemical_formula_sum            'C62 H51 Fe2 N25 Pd2 S8'
_chemical_formula_weight         1727.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-01
_audit_creation_method
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Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-24 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
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_cell_angle_alpha                114.715(8)
_cell_angle_beta                 90.629(7)
_cell_angle_gamma                103.534(9)
_cell_formula_units_Z            1
_cell_length_a                   8.448(2)
_cell_length_b                   14.572(4)
_cell_length_c                   17.009(4)
_cell_measurement_reflns_used    7112
_cell_measurement_temperature    200.03
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.48
_cell_volume                     1835.2(8)
_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 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.03
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8116
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.276
_diffrn_reflns_theta_min         1.328
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1045 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7881.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.655
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         8116
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.1080
_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^)+(0.1397P)^2^+22.9867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.3021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5558
_reflns_number_total             8116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02005g2.cif
_cod_data_source_block           200k
_cod_depositor_comments
'Adding full bibliography for 7716940--7716943.cif.'
_cod_database_code               7716943
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.802
_shelx_estimated_absorpt_t_min   0.802
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.659(4)
 0.341(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
N7 \\sim N1 \\sim C5 \\sim C11 \\sim C10 \\sim C9 \\sim C6 \\sim C1 \\sim N8
\\sim C4 \\sim C7 \\sim C3 \\sim C2 \\sim C8: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 3A
N4 \\sim N10 \\sim C19 \\sim C18 \\sim C12 \\sim C16 \\sim C13 \\sim C21 \\sim
N9 \\sim C14 \\sim C20 \\sim C22 \\sim C17 \\sim C15: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
C24 \\sim N3 \\sim N2 \\sim C23: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 5A
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C15(H15), C14(H14), C12(H12), C11(H11), C10(H10), C9(H9), C8(H8),
 C7(H7), C3(H3), C2(H2), C1(H1), C5(H5), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22)
4.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,C14,C13,C12), C6(C11,C10,C9,C8,C7), C4(C3,C2,C1,N1,C5), C17(C18,
 C19,C20,C21,C22)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 117 electrons were 
found in a volume of 440\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH3CN] per formula unit 
which account for 110 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              89605
_shelx_hkl_checksum              68397
_shelx_fab_checksum              54977
_olex2_submission_special_instructions 'No special instructions were received'