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

data_4064594
_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         'C40 H26 Fe2 N4 O2 P2 S4'
_chemical_formula_sum            'C40 H26 Fe2 N4 O2 P2 S4'
_chemical_formula_weight         896.57
_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                114.3770(10)
_cell_angle_beta                 95.5980(10)
_cell_angle_gamma                110.5600(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3115(4)
_cell_length_b                   9.8585(4)
_cell_length_c                   11.8692(5)
_cell_measurement_reflns_used    7612
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.33
_cell_volume                     890.86(7)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2008.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  'INCOATEC Quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19536
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   'empirical / multi-scan'
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.004
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0339P)^2^+1.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3478
_reflns_number_total             3959
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2002014_si_002.cif
_cod_data_source_block           CK_2
_cod_database_code               4064594