Evidence of protonation induced intra-molecular metal-to-metal charge transfer in a highly symmetric cyanido bridged {Fe<sub>2</sub>Ni<sub>2</sub>} molecular square.
Mudoi, Prashurya Pritam; Sarma, Bipul; Choudhury, Anup; Gogoi, Nayanmoni; Dalton transactions (Cambridge, England : 2003) 50 (2021) 2057–2066; doi:10.1039/d0dt02826f

data_7706231
_publ_section_title
;
 Evidence of protonation induced intra-molecular metal-to-metal charge
 transfer in a highly symmetric cyanido bridged
 {Fe<sub>2</sub>Ni<sub>2</sub>} molecular square.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2057
_journal_page_last               2066
_journal_paper_doi               10.1039/d0dt02826f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         C80H76Fe2N30Ni2,10(H2O)
_chemical_formula_sum            'C80 H92 Fe2 N30 Ni2 O10'
_chemical_formula_weight         1862.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.62(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.33(10)
_cell_length_b                   13.73(4)
_cell_length_c                   26.51(8)
_cell_measurement_reflns_used    747
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      13.26
_cell_measurement_theta_min      2.16
_cell_volume                     9931(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4187
_diffrn_reflns_av_unetI/netI     0.2405
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            56669
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        20.832
_diffrn_reflns_theta_max         20.832
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             3880
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.899
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00037(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0804
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2274
_reflns_number_total             5152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02826f2.cif
_cod_data_source_block           bsnew
_cod_depositor_comments
'Adding full bibliography for 7706230--7706232.cif.'
_cod_original_cell_volume        9931(54)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7706231
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.944
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              8034