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_7716941
_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         'C14 H12 Fe N8 O2 Pd S4, 2[CH3OH]'
_chemical_formula_sum            'C16 H20 Fe N8 O4 Pd S4'
_chemical_formula_weight         678.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-01
_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                90
_cell_angle_beta                 115.947(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3064(13)
_cell_length_b                   17.1589(14)
_cell_length_c                   8.5765(8)
_cell_measurement_reflns_used    3717
_cell_measurement_temperature    245.58
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.37
_cell_volume                     2554.8(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      245.58
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8671
_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         25.411
_diffrn_reflns_theta_min         3.339
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.6475
_exptl_absorpt_correction_T_min  0.4118
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.1034 after correction.
The Ratio of minimum to maximum transmission is 0.6360.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0018(4)
_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   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2359
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0688P)^2^+10.3566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             2359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02005g2.cif
_cod_data_source_block           250k
_cod_depositor_comments
'Adding full bibliography for 7716940--7716943.cif.'
_cod_database_code               7716941
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.639
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim O1 \\sim C3 \\sim C4 \\sim N1 \\sim C1 \\sim C2 \\sim N2: within 3A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C1(H1), C2(H2)
3.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 152 electrons were 
found in a volume of 684\%A^3^ in 2 voids per unit cell. 
This is consistent with the presence of 
2[CH3OH] per formula unit 
which account for 144 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.5
_shelx_res_checksum              31571
_shelx_hkl_checksum              5604
_shelx_fab_checksum              40402
_olex2_submission_special_instructions 'No special instructions were received'