Interplay between spin-crossover and luminescence in a multifunctional single crystal iron(ii) complex: towards a new generation of molecular sensors
Benaicha, Bouabdellah; Van Do, Khanh; Yangui, Aymen; Pittala, Narsimhulu; Lusson, Alain; Sy, Mouhamadou; Bouchez, Guillaume; Fourati, Houcem; Gómez-García, Carlos J.; Triki, Smail; Boukheddaden, Kamel; Chemical Science  (2019) –; doi:10.1039/C9SC02331C

data_1551443
_publ_section_title
;
 Interplay between spin-crossover and luminescence in a multifunctional
 single crystal iron(ii) complex: towards a new generation of molecular
 sensors
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC02331C
_journal_year                    2019
_chemical_formula_sum            'C54 H33 Fe0.5 N18 O6 S'
_chemical_formula_weight         1089.97
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-25T12:24:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-27 deposited with the CCDC.    2019-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.122(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0646(7)
_cell_length_b                   16.0413(11)
_cell_length_c                   35.656(2)
_cell_measurement_reflns_used    3541
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.101
_cell_measurement_theta_min      3.624
_cell_volume                     5184.7(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'oxford xcalibur ccd'
_diffrn_measurement_method       '\p scan'
_diffrn_orient_matrix_UB_11      -0.0112067
_diffrn_orient_matrix_UB_12      0.0090405
_diffrn_orient_matrix_UB_13      -0.0192681
_diffrn_orient_matrix_UB_21      -0.0427163
_diffrn_orient_matrix_UB_22      -0.0368021
_diffrn_orient_matrix_UB_23      -0.0019062
_diffrn_orient_matrix_UB_31      -0.0646118
_diffrn_orient_matrix_UB_32      0.0227869
_diffrn_orient_matrix_UB_33      0.0045469
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.1251
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24763
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.325
_diffrn_reflns_theta_min         3.417
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
        (compiled Aug  4 2014,14:34:23)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.2196
_refine_ls_R_factor_gt           0.1074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.2531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2252
_refine_ls_wR_factor_ref         0.2889
_reflns_Friedel_coverage         0
_reflns_number_gt                5194
_reflns_number_total             11340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc02331c2.cif
_cod_data_source_block           dc296k
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5184.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C54 H33 Fe0.50 N18 O6 S'
_cod_database_code               1551443
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.976