1,2-Addition or Enolization? Variable Reactivity of a Cerium Acetylide Complex toward Carbonyl Compounds
Kim, Jee Eon; Zabula, Alexander V.; Carroll, Patrick J.; Schelter, Eric J.; Organometallics 35 (2016) 2086–; doi:10.1021/acs.organomet.6b00290

data_4086510
_publ_section_title
;
 1,2-Addition or Enolization? Variable Reactivity of a Cerium Acetylide
 Complex toward Carbonyl Compounds
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2086
_journal_paper_doi               10.1021/acs.organomet.6b00290
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C50 H74 Ce N6 Na O4'
_chemical_formula_weight         986.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.518(5)
_cell_angle_beta                 86.500(5)
_cell_angle_gamma                78.672(5)
_cell_formula_units_Z            4
_cell_length_a                   11.9222(11)
_cell_length_b                   19.2992(19)
_cell_length_c                   24.236(2)
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.36
_cell_volume                     5087.6(8)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2257
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            196856
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.624
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1152
_refine_ls_number_reflns         22826
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1515P)^2^+26.3731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.3143
_reflns_number_gt                11300
_reflns_number_total             22826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00290_si_002.cif
_cod_data_source_block           UP4456(CMPD4)
_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity' tag as specified in the
replacement file
'/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086509--4086512.cif.
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_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4086510