Enhanced porosity in a new 3D Hofmann-like network exhibiting humidity sensitive cooperative spin transitions at room temperature
Bartual-Murgui, Carlos; Ortega-Villar, Norma A.; Shepherd, Helena J.; Muñoz, M. Carmen; Salmon, Lionel; Molnár, Gábor; Bousseksou, Azzedine; Real, José Antonio; Journal of Materials Chemistry 21 (2011) 7217–; doi:10.1039/c0jm04387g

data_7205929
_publ_section_title
;
 Enhanced porosity in a new 3D Hofmann-like network exhibiting humidity
 sensitive cooperative spin transitions at room temperature
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7217
_journal_paper_doi               10.1039/c0jm04387g
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C19 Cl1.56 Fe N6 O0.52 Pt'
_chemical_formula_weight         626.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   7.2310(8)
_cell_length_b                   7.2310(8)
_cell_length_c                   13.812(4)
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      3.18
_cell_volume                     722.2(2)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.819
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1252
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    5.492
_exptl_absorpt_correction_T_max  0.9471
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.452
_refine_diff_density_min         -2.168
_refine_diff_density_rms         0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         664
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0902
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1610P)^2^+19.4780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2481
_reflns_number_gt                596
_reflns_number_total             664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm04387g.txt
_cod_data_source_block           ja963-acta50
_cod_original_sg_symbol_Hall     -P42
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               7205929