CO<sub>2</sub>-actuated spin transition tuning in an interdigitated Hofmann-type coordination polymer.
Paul, Abhik; Kosaka, Wataru; Kumar, Bhart; Mondal, Dibya Jyoti; Miyasaka, Hitoshi; Konar, Sanjit; Chemical science 15 (2024) 15610–15616; doi:10.1039/d4sc04266b

data_1572429
_publ_section_title
;
 CO<sub>2</sub>-actuated spin transition tuning in an interdigitated
 Hofmann-type coordination polymer.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15610
_journal_page_last               15616
_journal_paper_doi               10.1039/d4sc04266b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H28 Fe2 N12 O8 Pd2, 2(C S2)'
_chemical_formula_sum            'C38 H28 Fe2 N12 O8 Pd2 S4'
_chemical_formula_weight         1233.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2jf3rv
_audit_creation_date             2024-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-08 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.310(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3750(7)
_cell_length_b                   21.731(2)
_cell_length_c                   14.3104(13)
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.77
_cell_measurement_theta_min      2.35
_cell_volume                     2293.4(4)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31892
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        24.782
_diffrn_reflns_theta_max         24.782
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    1.638
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_refine_diff_density_max         1.185
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         1897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0308P)^2^+39.1974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1890
_reflns_number_total             1897
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04266b2.cif
_cod_data_source_block           monop_c
_cod_depositor_comments          'Adding full bibliography for 1572429.cif.'
_cod_database_code               1572429
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K), C00L(H00L), C00Q(H00Q)
1.b Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C)
;
_shelx_res_checksum              34506
_olex2_submission_special_instructions 'No special instructions were received'