Synthesis and Reactivity of Rare-Earth-Metal Monoalkyl Complexes Supported by Bidentate Indolyl Ligands and Their High Performance in Isoprene 1,4-cis Polymerization
Zhang, Guangchao; Wang, Shaowu; Zhou, Shuangliu; Wei, Yun; Guo, Liping; Zhu, Xiancui; Zhang, Lijun; Gu, Xiaoxia; Mu, Xiaolong; Organometallics 34 (2015) 4251–; doi:10.1021/acs.organomet.5b00467

data_4087657
_publ_section_title
;
 Synthesis and Reactivity of Rare-Earth-Metal Monoalkyl Complexes
 Supported by Bidentate Indolyl Ligands and Their High Performance in
 Isoprene 1,4-cis Polymerization
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4251
_journal_paper_doi               10.1021/acs.organomet.5b00467
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C63 H69 N6 Sm'
_chemical_formula_weight         1060.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.0640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1585(9)
_cell_length_b                   17.4664(10)
_cell_length_c                   19.5796(11)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.83
_cell_measurement_theta_min      2.33
_cell_volume                     5526.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47547
_diffrn_reflns_theta_full        27.75
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.106
_exptl_absorpt_correction_T_max  0.8428
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0321P)^2^+1.7395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                7769
_reflns_number_total             12809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00467_si_002.cif
_cod_data_source_block           141111b_0m-Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4087657