Spin crossover intermediate plateau stabilization in a flexible 2-D Hofmann-type coordination polymer
Y. Maximilian Klein; Natasha F. Sciortino; Florence Ragon; Catherine E. Housecroft; Cameron J. Kepert; Suzanne M. Neville; Chem.Commun. 50 (2014) 3838–; doi:10.1039/C4CC01079E

data_7112179
_publ_section_title
;
 Spin crossover intermediate plateau stabilization in a flexible 2-D
 Hofmann-type coordination polymer
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              3838
_journal_paper_doi               10.1039/C4CC01079E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H12 Fe N12 Pd S2, (H2O, C2H6O)'
_chemical_formula_sum            'C20 H20 Fe N12 O2 Pd S2'
_chemical_formula_weight         685.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             '9 November 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.66(3)
_cell_angle_beta                 90.02(3)
_cell_angle_gamma                74.60(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0850(14)
_cell_length_b                   13.334(3)
_cell_length_c                   14.383(3)
_cell_measurement_reflns_used    5899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1221.8(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'scan in phi'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Australian synchrotron MX2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22271
_diffrn_reflns_theta_full        31.42
_diffrn_reflns_theta_max         31.42
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.543
_exptl_absorpt_correction_T_max  0.9268
_exptl_absorpt_correction_T_min  0.8610
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.906
_refine_diff_density_rms         0.336
_refine_ls_extinction_coef       0.050(5)
_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   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+36.3338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2702
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                5339
_reflns_number_total             5819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc01079e3.cif
_cod_data_source_block           'global_0'
_cod_original_cell_volume        1221.9(4)
_cod_original_sg_symbol_Hall     'P -1'
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C20 H20 Fe N12 Pd S2 O2'
_cod_database_code               7112179