Salt Metathesis and Direct Reduction Reactions Leading to Group 3 Metal Complexes with aN,N′-Bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene Ligand and Their Solid-State Structures
Panda, Tarun K.; Kaneko, Hiroshi; Pal, Kuntal; Tsurugi, Hayato; Mashima, Kazushi; Organometallics 29 (2010) 2610–; doi:10.1021/om1003144

data_4066143
_publ_section_title
;
 Salt Metathesis and Direct Reduction Reactions Leading to Group 3 Metal
 Complexes with
 aN,N&#x2032;-Bis(2,6-diisopropylphenyl)-1,4-diaza-1,3-butadiene Ligand
 and Their Solid-State Structures
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2610
_journal_paper_doi               10.1021/om1003144
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C68 H104 Cl2 N4 O4 Y2, 2/3(C4 H8 O)'
_chemical_formula_sum            'C70.66667 H109.33333 Cl2 N4 O4.66667 Y2'
_chemical_formula_weight         1338.34
_chemical_name_common            3
_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                83.635(5)
_cell_angle_beta                 81.052(5)
_cell_angle_gamma                88.202(5)
_cell_formula_units_Z            3
_cell_length_a                   17.055(5)
_cell_length_b                   19.159(5)
_cell_length_c                   19.855(5)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6369(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXan (Rigaku/MSC, 2004)'
_computing_molecular_graphics    Ortep-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            146855
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         29034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1449P)^2^+9.2827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                22354
_reflns_number_total             29034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003144_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C212 H328 Cl6 N12 O14 Y6'
_cod_original_formula_weight         4015.02
_cod_original_formula_moiety         '3(C68 H104 Cl2 N4 O4 Y2), 2(C4 H8 O)'
_cod_original_formula_units_Z            1
_cod_database_code               4066143