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_7234335
_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'
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90
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_cell_length_b                   14.299(5)
_cell_length_c                   17.265(5)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      1.800
_cell_volume                     4391(6)
_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'
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_computing_structure_solution    Sir2011
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
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_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_min         1.800
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.100
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_refine_ls_number_reflns         5480
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0596
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0878P)^2^+13.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           FeSCO_E_100K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234335
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.993