Monomeric Iron Heteroarylalkenolates: Structural Design Concepts and Investigations on Their Application in Chemical Vapor Deposition
Fornalczyk, Gregor; Valldor, Martin; Mathur, Sanjay; Crystal Growth & Design 14 (2014) 1811–; doi:10.1021/cg401930n

data_4510360
_publ_section_title
;
 Monomeric Iron Heteroarylalkenolates: Structural Design Concepts and
 Investigations on Their Application in Chemical Vapor Deposition
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1811
_journal_paper_doi               10.1021/cg401930n
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C20 H23 F6 Fe N2 O3 S2'
_chemical_formula_sum            'C20 H23 F6 Fe N2 O3 S2'
_chemical_formula_weight         573.37
_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                76.019(17)
_cell_angle_beta                 86.053(18)
_cell_angle_gamma                70.005(17)
_cell_formula_units_Z            2
_cell_length_a                   8.1848(13)
_cell_length_b                   10.8195(17)
_cell_length_c                   14.7741(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1192.9(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'IPDS I (Stoe & Cie)'
_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  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14336
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.9084
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.122
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3057
_reflns_number_total             5313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401930n_si_003.cif
_cod_data_source_block           '[Fe(DMTTFP)2(OBut)]'
_cod_database_code               4510360