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_4349116
_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            'C8 H3 Au2 F Fe N6'
_chemical_formula_weight         651.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1107(10)
_cell_length_b                   10.1715(13)
_cell_length_c                   17.657(2)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      26.0940
_cell_measurement_theta_min      3.6660
_cell_volume                     1277.1(3)
_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      120(1)
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.857
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4215
_diffrn_reflns_point_group_measured_fraction_full 0.857
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.813
_diffrn_reflns_theta_min         3.682
_exptl_absorpt_coefficient_mu    24.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41q'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.391
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1143
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.610
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         812
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+160.1028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                524
_reflns_number_total             812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01901_si_009.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4349116
_shelx_estimated_absorpt_t_min   0.249
_shelx_estimated_absorpt_t_max   0.326
_shelxl_version_number           2014-1
_shelx_res_checksum              61927
_shelx_hkl_checksum              140