Interplay between spin crossover and proton migration along short strong hydrogen bonds.
Jornet-Mollá, Verónica; Giménez-Saiz, Carlos; Cañadillas-Delgado, Laura; Yufit, Dmitry S.; Howard, Judith A. K.; Romero, Francisco M.; Chemical science 12 (2020) 1038–1053; doi:10.1039/d0sc04918b

data_1559650
_publ_section_title
;
 Interplay between spin crossover and proton migration along short strong
 hydrogen bonds.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1038
_journal_page_last               1053
_journal_paper_doi               10.1039/d0sc04918b
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C22 H18 Fe N10 2+, C12 H9 N2 O6 1-, C6 H4 N O3 1-, 5(H2 O)'
_chemical_formula_sum            'C40 H41 Fe N13 O14'
_chemical_formula_weight         983.71
_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     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-18 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                76.955(14)
_cell_angle_beta                 85.823(12)
_cell_angle_gamma                110.551(14)
_cell_formula_units_Z            2
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_cell_length_b                   13.653(7)
_cell_length_c                   17.130(6)
_cell_measurement_reflns_used    6532
_cell_measurement_temperature    95(1)
_cell_measurement_theta_max      23.2094
_cell_measurement_theta_min      2.2077
_cell_volume                     2105.2(16)
_computing_cell_refinement
;
'APEX3 v2017.3-0 (Bruker AXS)'
SAINT Version 8.32B (Bruker AXS Inc., 2013) 
;
_computing_data_collection
;
'APEX3 v2017.3-0 (Bruker AXS)'
;
_computing_data_reduction
;
APEX3 Version 2017.3 (Bruker AXS Inc.) 
SAINT Version 8.32B (Bruker AXS Inc., 2013) 
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      He
_diffrn_ambient_temperature      95(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Bruker SMART X2S benchtop crystallographic system
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.1688
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36767
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.680
_diffrn_reflns_theta_min         2.199
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       cube
_exptl_crystal_F_000             1020
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/H2O'
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.127
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         14901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0311P)^2^+2.1311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9374
_reflns_number_total             14901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04918b2.cif
_cod_data_source_block           Fe_bpp_Noxid_NHoxid_PIHSrel_95K
_cod_depositor_comments
;Adding full bibliography for 1559642--1559653.cif.

 Adding full bibliography for 1559642--1559653.cif.
;
_cod_original_cell_volume        2105.3(16)
_cod_database_code               1559650
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              99876