Fast Detection of Water and Organic Molecules by a Change of Color in an Iron(II) Microporous Spin-Crossover Coordination Polymer
Francisco J. Muñoz-Lara; Ana B. Gaspar; M. Carmen Muñoz; Andrey B. Lysenko; Konstantin V. Domasevitch; José Antonio Real; Inorganic Chemistry 51 (2012) 13078–13080; doi:10.1021/ic302287w

data_4331368
_publ_section_title
;
 Fast Detection of Water and Organic Molecules by a Change of Color in an
 Iron(II) Microporous Spin-Crossover Coordination Polymer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13078
_journal_page_last               13080
_journal_paper_doi               10.1021/ic302287w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C68 H88 Au6 Fe3 N36 O8'
_chemical_formula_weight         2887.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.129(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.4836(4)
_cell_length_b                   21.5215(3)
_cell_length_c                   14.8344(2)
_cell_measurement_temperature    120(1)
_cell_volume                     9311.0(3)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38323
_diffrn_reflns_theta_full        30.80
_diffrn_reflns_theta_max         30.80
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    9.935
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'empirical absorption correction:XABS2'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5456
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.055
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         13312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+246.5015P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                11452
_reflns_number_total             13312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302287w_si_004.cif
_cod_data_source_block           1@120K
_cod_original_cell_volume        9311.0(2)
_cod_database_code               4331368