Coordination polymers undergoing spin crossover and reversible ligand exchange in the solid
Ana Galet; M. Carmen Munoz; Jose A. Real; Chemical Communications  (2006) –; doi:10.1039/B606434E

data_7101487
_publ_section_title
;
Coordination polymers undergoing spin crossover and
reversible ligand exchange in the solid
;
_journal_issue                   41
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/B606434E
_journal_year                    2006
_chemical_formula_sum            'C25 H16 Au3 Fe1.5 N12 O'
_chemical_formula_weight         1175.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                112.694(11)
_cell_angle_beta                 95.567(13)
_cell_angle_gamma                97.10(2)
_cell_formula_units_Z            2
_cell_length_a                   8.240(3)
_cell_length_b                   14.790(4)
_cell_length_c                   14.532(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1601.0(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      293(2)
_diffrn_measured_fraction_theta_full 0.724
_diffrn_measured_fraction_theta_max 0.724
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3419
_diffrn_reflns_theta_full        20.53
_diffrn_reflns_theta_max         20.53
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    14.404
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2334
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+369.2444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2690
_reflns_number_gt                1860
_reflns_number_total             2334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B606434E.txt
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H16 Au3 Fe1.50 N12 O'
_cod_database_code               7101487