New cyanido-bridged iron(II) spin crossover coordination polymers with an unusual ladder-like topology: an alternative to Hofmann clathrates.
Visinescu, Diana; Shylin, Sergii I.; Shova, Sergiu; Novitchi, Ghenadie; Popescu, Delia-Laura; Alexandru, Maria-Gabriela; Dalton transactions (Cambridge, England : 2003) 53 (2024) 9062–9071; doi:10.1039/d4dt00870g

data_7715900
_publ_section_title
;
 New cyanido-bridged iron(II) spin crossover coordination polymers with an
 unusual ladder-like topology: an alternative to Hofmann clathrates.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9062
_journal_page_last               9071
_journal_paper_doi               10.1039/d4dt00870g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H24 Fe N12, 2(C2 N2 Pt0.5), 3.5(H2 O)'
_chemical_formula_sum            'C40 H31 Fe N16 O3.5 Pt'
_chemical_formula_weight         1042.75
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-21 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.3695(13)
_cell_angle_beta                 92.7038(14)
_cell_angle_gamma                102.3721(14)
_cell_formula_units_Z            2
_cell_length_a                   9.75831(17)
_cell_length_b                   11.66423(18)
_cell_length_c                   18.0933(3)
_cell_measurement_reflns_used    16346
_cell_measurement_temperature    101.15
_cell_measurement_theta_max      30.3610
_cell_measurement_theta_min      2.3450
_cell_volume                     1955.54(6)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      101.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27657
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.338
_exptl_absorpt_coefficient_mu    4.009
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       prism
_exptl_crystal_F_000             1030
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.398
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         7948
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0509
_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^)+(0.1403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6854
_reflns_number_total             7948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00870g2.cif
_cod_data_source_block           shs_80_maal_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7715897--7715901.cif.'
_cod_original_formula_sum        'C40 H31 Fe N16 O3.50 Pt'
_cod_database_code               7715900
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.767
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.01
Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Fe1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: N14X(0.5) N14(0.5) C38(0.5) C38X(0.5) O2W(0.5) H2WA(0.5) H2WB(0.5)
 O3W(0.5) H3WA(0.5) H3WB(0.5) O1W(0.5) H1WA(0.5) H1WB(0.5)
4.a Riding coordinates:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O1W(H1WA,H1WB), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36)
;
_shelx_res_checksum              35113
_olex2_submission_special_instructions 'No special instructions were received'