Bis(phenolate) N-Heterocyclic Carbene Rare Earth Metal Complexes: Synthesis, characterization and Applications in the Polymerization of n-Hexyl Isocyanate
Zhang, min; Zhang, Jingjing; NI, Xufeng; Shen, Zhiquan; RSC Adv.  (2015) –; doi:10.1039/C5RA16447H

data_7222308
_publ_section_title
;
 Bis(phenolate) N-Heterocyclic Carbene Rare Earth Metal Complexes:
 Synthesis, characterization and Applications in the Polymerization of
 n-Hexyl Isocyanate
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA16447H
_journal_year                    2015
_chemical_formula_moiety         'C102 H153 Cl3 N6 O6 Sm2'
_chemical_formula_sum            'C102 H153 Cl3 N6 O6 Sm2'
_chemical_formula_weight         1966.35
_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
_audit_update_record
;
2014-03-31 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                75.4933(18)
_cell_angle_beta                 65.628(2)
_cell_angle_gamma                76.527(2)
_cell_formula_units_Z            2
_cell_length_a                   18.2347(5)
_cell_length_b                   18.5751(4)
_cell_length_c                   21.1019(5)
_cell_measurement_reflns_used    14521
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      29.2622
_cell_measurement_theta_min      2.9319
_cell_volume                     6234.5(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40518
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  0.7320
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis PRO (Agilent Technologies, 2011) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_platon_squeeze_details
;
;
_refine_diff_density_max         2.307
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         22793
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0728P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                17180
_reflns_number_total             22793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra16447h3.cif
_cod_data_source_block           130529_zm_smntmsp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7222308