Amphiphilic iron(ii) complexes with short alkyl chains – crystal packing and spin transition properties
Schlamp, Stephan; Dankhoff, Katja; Weber, Birgit; New Journal of Chemistry 38 (2014) 1965–; doi:10.1039/c3nj00991b

data_7054049
_publ_section_title
;
 Amphiphilic iron(ii) complexes with short alkyl chains -- crystal packing
 and spin transition properties
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1965
_journal_paper_doi               10.1039/c3nj00991b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C48 H70 Fe N6 O8, C H4 O'
_chemical_formula_sum            'C49 H74 Fe N6 O9'
_chemical_formula_weight         946.99
_chemical_name_common            '[Fe12i(C8)(dmap)2]'
_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                103.289(6)
_cell_angle_beta                 101.608(6)
_cell_angle_gamma                99.935(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0361(8)
_cell_length_b                   13.4241(10)
_cell_length_c                   17.3275(13)
_cell_measurement_reflns_used    31745
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      1.3
_cell_volume                     2597.7(3)
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    ORTEP
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  STOE-IPDSII
_diffrn_measurement_method       Omega-Scan
_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  0.1538
_diffrn_reflns_av_sigmaI/netI    0.1188
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31745
_diffrn_reflns_theta_full        24.59
_diffrn_reflns_theta_max         24.59
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8697
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                4893
_reflns_number_total             8697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00991b.txt
_cod_data_source_block           w023
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054049