Architectural Isomerism in the Three-Dimensional Polymeric Spin Crossover System {Fe(pmd)2[Ag(CN)2]2}: Synthesis, Structure, Magnetic Properties, and Calorimetric Studies
Ana Galet; M. Carmen Muñoz; Ana B. Gaspar; José A. Real; Inorganic Chemistry 44 (2005) 8749–8755; doi:10.1021/ic0509074

data_4310069
_publ_section_title
;
Architectural Isomerism in the Three-Dimensional Polymeric Spin Crossover
System {Fe(pmd)2[Ag(CN)2]2}: Synthesis, Structure, Magnetic Properties,
and Calorimetric Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8749
_journal_page_last               8755
_journal_paper_doi               10.1021/ic0509074
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H8 Ag2 Fe N8'
_chemical_formula_weight         535.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7700(2)
_cell_length_b                   8.2980(4)
_cell_length_c                   13.4180(6)
_cell_measurement_temperature    250(2)
_cell_volume                     1755.87(12)
_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      250(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3465
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.532
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0081(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.9112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                1621
_reflns_number_total             1993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509074si20050606_051047.cif
_cod_data_source_block           ja340
_cod_database_code               4310069