Strong Cooperative Spin Crossover in 2D and 3D Fe<sup>II</sup>-M<sup>I,II</sup> Hofmann-Like Coordination Polymers Based on 2-Fluoropyrazine.
Valverde-Muñoz, Francisco Javier; Seredyuk, Maksym; Muñoz, M Carmen; Znovjyak, Kateryna; Fritsky, Igor O.; Real, José Antonio; Inorganic chemistry 55 (2016) 10654–10665; doi:10.1021/acs.inorgchem.6b01901

data_4349104
_publ_section_title
;
 Strong Cooperative Spin Crossover in 2D and 3D
 Fe<sup>II</sup>-M<sup>I,II</sup> Hofmann-Like Coordination Polymers Based
 on 2-Fluoropyrazine.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10654
_journal_page_last               10665
_journal_paper_doi               10.1021/acs.inorgchem.6b01901
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C12 H6 F2 Fe N8 Ni'
_chemical_formula_weight         414.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           53
_space_group_name_Hall           '-P 2ac 2'
_space_group_name_H-M_alt        'P m n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2842(2)
_cell_length_b                   6.9449(2)
_cell_length_c                   14.4255(5)
_cell_measurement_reflns_used    1604
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      29.7220
_cell_measurement_theta_min      3.9670
_cell_volume                     729.76(4)
_computing_cell_refinement       'CrysAlisPro 2015'
_computing_data_collection       'CrysAlisPro 2015'
_computing_data_reduction        'CrysAlisPro 2015'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3412
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.769
_diffrn_reflns_theta_min         2.824
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41q'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0231P)^2^+6.0177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                869
_reflns_number_total             1006
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01901_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        729.75(4)
_cod_database_code               4349104
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.768
_shelxl_version_number           2014-1
_shelx_res_checksum              88151
_shelx_hkl_checksum              92737