Flexibility First—AJanus-HeadLigand in Iron Coordination
Kling, Christian; Leusser, Dirk; Stey, Thomas; Stalke, Dietmar; Organometallics 30 (2011) 2461–; doi:10.1021/om2002014

data_4064593
_publ_contact_author             'Prof. Dr. D. Stalke'
_publ_section_title
;
 Flexibility First---AJanus-HeadLigand in Iron Coordination
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2461
_journal_paper_doi               10.1021/om2002014
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '2(C28 H16 Fe N4 P2 S4), C7 H8'
_chemical_formula_sum            'C63 H40 Fe2 N8 P4 S8'
_chemical_formula_weight         1401.09
_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                81.0860(10)
_cell_angle_beta                 80.9210(10)
_cell_angle_gamma                89.2160(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9059(5)
_cell_length_b                   15.7471(8)
_cell_length_c                   18.3411(9)
_cell_measurement_reflns_used    15187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.581
_cell_measurement_theta_min      2.276
_cell_volume                     3072.6(3)
_computing_cell_refinement       'SAINT-NT V5/6.0'
_computing_data_collection       'SMART-NT V5.6'
_computing_data_reduction        'SAINT-NT V5/6.0'
_computing_molecular_graphics    'XP in SHELXTL-97'
_computing_publication_material  'XP in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61389
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS2.0 (Sheldrick 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0407P)^2^+1.7022P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                10848
_reflns_number_total             12580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002014_si_001.cif
_cod_data_source_block           TS_1
_cod_database_code               4064593