Guest water-induced structural transformation and spin-crossover variation of a two-dimensional Hofmann-type compound.
Liu, Zhi-Kun; Sun, Ke; Xue, Jin-Peng; Yao, Zi-Shuo; Tao, Jun; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7522–7526; doi:10.1039/d4dt00435c

data_7715624
_publ_section_title
;
 Guest water-induced structural transformation and spin-crossover
 variation of a two-dimensional Hofmann-type compound.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7522
_journal_page_last               7526
_journal_paper_doi               10.1039/d4dt00435c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H14 Fe N14 O4 Pt, H2 O'
_chemical_formula_sum            'C22 H16 Fe N14 O5 Pt'
_chemical_formula_weight         807.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-06-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-03-16 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.455(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2662(9)
_cell_length_b                   7.1043(3)
_cell_length_c                   14.8621(5)
_cell_measurement_reflns_used    5849
_cell_measurement_temperature    240
_cell_measurement_theta_max      28.7160
_cell_measurement_theta_min      3.6950
_cell_volume                     2727.27(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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      240
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11835
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.829
_diffrn_reflns_theta_min         3.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.719
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3445
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.3389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             3445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00435c2.cif
_cod_data_source_block           240k
_cod_depositor_comments
'Adding full bibliography for 7715619--7715624.cif.'
_cod_original_cell_volume        2727.27(17)
_cod_database_code               7715624
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.394
_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. Restrained distances
 O4-N12 = N12-O3
 1.2 with sigma of 0.02
 O2-N6 = N6-O1
 1.2 with sigma of 0.02
 O2-N6 = O1-N6
 1.2 with sigma of 0.02
 O1-N6
 1.21 with sigma of 0.01
 N6-O1
 1.21 with sigma of 0.01
 O2-N6
 1.21 with sigma of 0.01
 N12-O4
 1.21 with sigma of 0.01
 O3-N12
 1.2 with sigma of 0.02
 H12_$1-H5A
 2.2 with sigma of 0.01
 O4-O3
 2.078 with sigma of 0.04
 O2-O1
 2.078 with sigma of 0.04
 O4-N12 \\sim O3-N12
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O3, O4, N12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5)
6.a Riding coordinates:
 O5(H5A,H5B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19)
;
_shelx_res_checksum              41589
_olex2_submission_special_instructions 'No special instructions were received'