Group 3 metal stilbene complexes: synthesis, reactivity, and electronic structure studies
Wenliang Huang; Paul M. Abukhalil; Saeed I. Khan; Paula L. Diaconescu; Chem.Commun. 50 (2014) 5221–; doi:10.1039/C3CC47505K

data_7112660
_publ_section_title
;
 Group 3 metal stilbene complexes: synthesis, reactivity, and electronic
 structure studies
;
_journal_name_full               Chem.Commun.
_journal_page_first              5221
_journal_paper_doi               10.1039/C3CC47505K
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C66 H102 Fe2 N4 O2 Si4 Y2'
_chemical_formula_weight         1385.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 108.031(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.097(8)
_cell_length_b                   26.925(15)
_cell_length_c                   20.626(11)
_cell_measurement_temperature    100(2)
_cell_volume                     7972(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.8479
_exptl_absorpt_correction_T_min  0.7513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         16317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                11167
_reflns_number_total             16317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47505k.txt
_cod_data_source_block           Y2-anth
_cod_original_cell_volume        7973(8)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112660