Spin-crossover behavior in cyanide-bridged iron(II)-silver(I) bimetallic 2D Hofmann-like metal-organic frameworks.
Muñoz, M Carmen; Gaspar, Ana B.; Galet, Ana; Real, José A; Inorganic chemistry 46 (2007) 8182–8192; doi:10.1021/ic700607x

data_4339453
_publ_section_title
;
 Spin-crossover behavior in cyanide-bridged iron(II)-silver(I) bimetallic
 2D Hofmann-like metal-organic frameworks.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8182
_journal_page_last               8192
_journal_paper_doi               10.1021/ic700607x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C48 H32 Ag4 Fe2 I8 N16'
_chemical_formula_weight         2391.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.5781(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.5780(2)
_cell_length_b                   13.5570(2)
_cell_length_c                   16.7680(3)
_cell_measurement_temperature    270(2)
_cell_volume                     3269.84(9)
_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      270(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14021
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    5.428
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.359
_refine_diff_density_min         -2.600
_refine_diff_density_rms         0.397
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         14021
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0999
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2954
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                11331
_reflns_number_total             14021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700607x-file002.cif
_cod_data_source_block           6_(270_K)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4339453