{Fe(3CNpy)2[Cu(3CNpy)(mu-CN)2]2}: a one-dimensional cyanide-based spin-crossover coordination polymer.
Galet, Ana; Muñoz, M Carmen; Real, José Antonio; Inorganic chemistry 45 (2006) 4583–4585; doi:10.1021/ic060247i

data_4350264
_publ_section_title
;
 {Fe(3CNpy)2[Cu(3CNpy)(mu-CN)2]2}: a one-dimensional cyanide-based
 spin-crossover coordination polymer.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4583
_journal_page_last               4585
_journal_paper_doi               10.1021/ic060247i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H16 Cu2 Fe N12'
_chemical_formula_weight         703.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.533(2)
_cell_angle_beta                 89.662(2)
_cell_angle_gamma                81.120(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9260(3)
_cell_length_b                   8.0610(3)
_cell_length_c                   13.9690(6)
_cell_measurement_temperature    293(2)
_cell_volume                     738.35(5)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5031
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.953
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                1913
_reflns_number_total             2960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060247isi20060214_050238.cif
_cod_data_source_block           293_K
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4350264