Multi-modal sensing in spin crossover compounds
Denis Gentili; Nicola Demitri; Bernhard Schafer; Fabiola Liscio; Ilaria Bergenti; Giampiero Ruani; Mario Ruben; Massimiliano Cavallini; Journal of Materials Chemistry C 3 (2015) 7836–7844; doi:10.1039/C5TC00845J

data_7234334
_publ_section_title
;
 Multi-modal sensing in spin crossover compounds
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7836
_journal_page_last               7844
_journal_paper_doi               10.1039/C5TC00845J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C18 H12 Fe N14, C2H4O'
_chemical_formula_sum            'C20 H18 Fe N14 O'
_chemical_formula_weight         526.33
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 131.227(38)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.389(49)
_cell_length_b                   14.586(5)
_cell_length_c                   16.985(21)
_cell_measurement_reflns_used    3191
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      29.048
_cell_measurement_theta_min      1.757
_cell_volume                     4544(11)
_computing_cell_refinement       XDS
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        XDS
_computing_molecular_graphics    'Ortep3 for Windows - PyMol'
_computing_publication_material  'enCIFer - publCIF'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.048
_diffrn_reflns_theta_min         1.757
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0079(6)
_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   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0924P)^2^+0.2010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1635
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3904
_reflns_number_total             5987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7836.cif
_cod_data_source_block           FeSCO_E_300K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234334
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.993