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_7716942
_publ_section_title
;
 Two 2D spin-crossover coordination polymers constructed by
 [Pd(SCN)<sub>4</sub>]<sup>2-</sup> building blocks.
;
_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             2024-06-20
_audit_creation_method
;
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.
;
_cell_angle_alpha                113.788(7)
_cell_angle_beta                 90.591(7)
_cell_angle_gamma                102.835(8)
_cell_formula_units_Z            1
_cell_length_a                   8.2840(19)
_cell_length_b                   14.259(4)
_cell_length_c                   16.686(4)
_cell_measurement_reflns_used    6590
_cell_measurement_temperature    109.94
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.49
_cell_volume                     1747.4(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      109.94
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_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     0.0787
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_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            7650
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.201
_diffrn_reflns_theta_min         1.342
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5281
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.7084.
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    1.641
_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         2.235
_refine_diff_density_min         -2.183
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7650
_refine_ls_number_restraints     534
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1056
_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^)+(0.1363P)^2^+25.0207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2597
_refine_ls_wR_factor_ref         0.2951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5273
_reflns_number_total             7650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02005g2.cif
_cod_data_source_block           ac
_cod_depositor_comments
'Adding full bibliography for 7716940--7716943.cif.'
_cod_original_cell_volume        1747.4(7)
_cod_database_code               7716942
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.793
_shelx_estimated_absorpt_t_min   0.793
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.700(5)
 0.300(5)
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
N2 \\sim C23 \\sim N3 \\sim C24: within 5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 5A
Uanis(C24) \\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), C19(H19), C5(H5), C18(H18), C11(H11),
 C10(H10), C9(H9), C8(H8), C7(H7), C1(H1), C21(H21), C20(H20), C22(H22), C3(H3),
  C2(H2)
4.b Fitted hexagon refined as free rotating group:
 N4(C16,C15,C14,C13,C12), C6(C11,C10,C9,C8,C7)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 105 electrons were 
found in a volume of 404\%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              31174
_shelx_hkl_checksum              21303
_shelx_fab_checksum              32590
_olex2_submission_special_instructions 'No special instructions were received'