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_1559648
_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   difmap
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-21 deposited with the CCDC.	2020-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                73.5194(17)
_cell_angle_beta                 85.7393(18)
_cell_angle_gamma                69.1085(18)
_cell_formula_units_Z            2
_cell_length_a                   9.9726(3)
_cell_length_b                   13.6198(4)
_cell_length_c                   17.4815(5)
_cell_measurement_reflns_used    3662
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      60.124
_cell_measurement_theta_min      5.312
_cell_volume                     2126.23(11)
_computing_cell_refinement       'PFIND and DIRAX programs'
_computing_data_collection       'The NOMAD software from ILL '
_computing_data_reduction        'RETREAT and RAFD19 programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_detector_area_resol_mean '1.56 mm vert. 2.5 mm hor.'
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type
'D19 position-sensitive detector diffractometer'
_diffrn_measurement_method       'omega step-scans'
_diffrn_radiation_monochromator  'copper 220'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.45510
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.852
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12723
_diffrn_reflns_point_group_measured_fraction_full 0.852
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        60.773
_diffrn_reflns_theta_max         60.773
_diffrn_reflns_theta_min         4.481
_diffrn_source                   'neutron source'
_diffrn_source_power             57MW
_diffrn_source_type              'ILL High Flux Reactor, beam H11'
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
Absorption corretion done through d19face, d19abs and d19abscan 
programs from ILL
;
_exptl_crystal_colour            light-red
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       cube
_exptl_crystal_F_000             650
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH/H2O'
_exptl_crystal_size_max          1.85
_exptl_crystal_size_mid          1.50
_exptl_crystal_size_min          0.7
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         6543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0660P)^2^+14.4346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1336
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5783
_reflns_number_total             6543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc04918b2.cif
_cod_data_source_block           Fe_bpp_Noxid_NHoxid_Neutrons_240K
_cod_depositor_comments
;Adding full bibliography for 1559642--1559653.cif.

 Adding full bibliography for 1559642--1559653.cif.
;
_cod_database_code               1559648
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39483