Vicinal dichlorine elimination at dichloroalkenes promoted by a well-defined iron(0) complex.
Thoreson, Kristen A.; McNeill, Kristopher; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1646–1648; doi:10.1039/c0dt01532f

data_7015016
_publ_section_title
;
 Vicinal dichlorine elimination at dichloroalkenes promoted by a
 well-defined iron(0) complex.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1646
_journal_page_last               1648
_journal_paper_doi               10.1039/c0dt01532f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C21 H47 F3 Fe P5 Si, Cl'
_chemical_formula_sum            'C21 H47 Cl F3 Fe P5 Si'
_chemical_formula_weight         630.83
_chemical_name_common            09179m
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.475(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.193(2)
_cell_length_b                   12.7858(18)
_cell_length_c                   31.398(5)
_cell_measurement_reflns_used    10485
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.46
_cell_volume                     6294.3(15)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32272
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.888223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. BLESSING, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+13.6786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                8686
_reflns_number_total             10842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01532F.TXT
_cod_data_source_block           09179m
_cod_original_cell_volume        6294.2(15)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7015016