Synthesis and Characterization of Homoannularly Disubstituted and Heteroannularly Trisubstituted Ferrocene Derivatives by Arsenic and Silicon or by Arsenic and Tin
Du, Hongguang; Park, Ki Chul; Wang, Feng; Wang, Shuming; Liu, Qun; Zhang, Shiwei; Huang, Yuli; Shi, Shujian; Organometallics 26 (2007) 6219–; doi:10.1021/om7004468

data_4073539
_publ_section_title
;
 Synthesis and Characterization of Homoannularly Disubstituted and
 Heteroannularly Trisubstituted Ferrocene Derivatives by Arsenic and
 Silicon or by Arsenic and Tin
;
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6219
_journal_paper_doi               10.1021/om7004468
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H34 As Fe N Si'
_chemical_formula_weight         543.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                73.54(3)
_cell_angle_beta                 70.10(3)
_cell_angle_gamma                75.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.079(2)
_cell_length_b                   12.213(2)
_cell_length_c                   12.333(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1346.7(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5304
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.839
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             564
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.017
_refine_ls_goodness_of_fit_obs   1.073
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.1060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1389
_refine_ls_wR_factor_obs         0.1143
_reflns_number_observed          3263
_reflns_number_total             5043
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om7004468-file001.cif
_cod_data_source_block           f2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.1060P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.1060P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1346.7(4)
_cod_database_code               4073539