Spin-Crossover Modification through Selective CO2 Sorption
Eugenio Coronado; Mónica Giménez-Marqués; Guillermo Mínguez Espallargas; Fernando Rey; Iñigo J. Vitórica-Yrezábal; Journal of the American Chemical Society 135 (2013) 15986–15989; doi:10.1021/ja407135k

data_4121009
_publ_section_title
;
 Spin-Crossover Modification through Selective CO2 Sorption
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15986
_journal_page_last               15989
_journal_paper_doi               10.1021/ja407135k
_journal_volume                  135
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         ' C30 H30 Fe N24, 0.96(C O2), 2(Cl O4)'
_chemical_formula_sum            'C30.93 H30 Cl2 Fe N24 O9.86'
_chemical_formula_weight         1022.46
_chemical_name_systematic        ?
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.514099(41)
_cell_length_b                   10.514099(41)
_cell_length_c                   23.58029(19)
_cell_measurement_temperature    298
_cell_volume                     2257.48(2)
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  'Topas (Coelho, 2003)'
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            MAC
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.826179
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            487
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1044.9
_pd_char_colour                  white
_pd_char_particle_morphology     'visual estimate, prisms'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        12667
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
; 
A spherical harmonics-based preferred orientation correction 
was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;   
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_R_factor        0.0668
_pd_proc_ls_prof_wR_expected     0.0519
_pd_proc_ls_prof_wR_factor       0.0846
_pd_spec_mounting                '0.7 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.7
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    39
_refine_ls_number_parameters     78
_refine_ls_number_restraints     32
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja407135k_si_004.cif
_cod_data_source_block           mgm543_1bar_CO2
_cod_original_cell_volume        2257.480(22)
_cod_original_formula_sum        'C30.93 H30 Cl2 Fe N24 O9.86 '
_cod_database_code               4121009