Synthesis, Structural Characterization, and Carbonyl Addition Reactivity of a Terminal Cerium(III) Acetylide Complex
Kim, Jee Eon; Weinberger, David S.; Carroll, Patrick J.; Schelter, Eric J.; Organometallics 33 (2014) 5948–; doi:10.1021/om500899z

data_4084593
_publ_section_title
;
 Synthesis, Structural Characterization, and Carbonyl Addition Reactivity
 of a Terminal Cerium(III) Acetylide Complex
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5948
_journal_paper_doi               10.1021/om500899z
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C47 H68 Ce N6 Na O3'
_chemical_formula_weight         928.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.832(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6569(5)
_cell_length_b                   16.4218(7)
_cell_length_c                   25.5523(11)
_cell_measurement_temperature    143(1)
_cell_volume                     4787.5(4)
_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      143(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74890
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6550
_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_F_000             1940
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.033
_refine_diff_density_min         -3.906
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.383
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         11038
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.386
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+44.2044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                8488
_reflns_number_total             11038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500899z_si_002.cif
_cod_data_source_block           UP4277
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 4084592--4084595.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_database_code               4084593