Selective and Reusable Iron(II)-Based Molecular Sensor for the Vapor-Phase Detection of Alcohols.
Naik, Anil D.; Robeyns, Koen; Meunier, Christophe F.; Léonard, Alexandre F; Rotaru, Aurelian; Tinant, Bernard; Filinchuk, Yaroslav; Su, Bao Lian; Garcia, Yann; Inorganic chemistry 53 (2014) 1263–1265; doi:10.1021/ic402816a

data_4337406
_publ_section_title
;
 Selective and Reusable Iron(II)-Based Molecular Sensor for the
 Vapor-Phase Detection of Alcohols.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1263
_journal_page_last               1265
_journal_paper_doi               10.1021/ic402816a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C6 H12 Fe N14 O4, 4(H2 O)'
_chemical_formula_sum            'C6 H20 Fe N14 O8'
_chemical_formula_weight         472.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.83(2)
_cell_angle_beta                 94.614(18)
_cell_angle_gamma                111.186(19)
_cell_formula_units_Z            1
_cell_length_a                   6.5493(11)
_cell_length_b                   7.5664(19)
_cell_length_c                   10.749(3)
_cell_measurement_reflns_used    2229
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.2549
_cell_measurement_theta_min      3.0275
_cell_volume                     471.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       MAR
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '90 images, \D\F 3\%'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1590
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+3.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                1491
_reflns_number_total             1590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402816a_si_002.cif
_cod_data_source_block           sensow2
_cod_original_cell_volume        471.21(19)
_cod_database_code               4337406