Polymerization of conjugated dienes with homogeneous Ziegler-Natta catalytic system based on carbon-bridged bis(phenolate) yttrium alkyl complex
Hong, Kan; Liang, Zhenhua; NI, Xufeng; Shen, Zhiquan; RSC Adv.  (2016) –; doi:10.1039/C6RA06144C

data_7224770
_publ_section_title
;
 Polymerization of conjugated dienes with homogeneous Ziegler-Natta
 catalytic system based on carbon-bridged bis(phenolate) yttrium alkyl
 complex
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA06144C
_journal_year                    2016
_chemical_formula_moiety         'C92 H149 O10 Si2 Y2'
_chemical_formula_sum            'C92 H149 O10 Si2 Y2'
_chemical_formula_weight         1649.11
_chemical_name_systematic        (EDBP)Y(CH2SiMe3)(THF)3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-25 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2388(12)
_cell_angle_gamma                90.00
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_cell_length_a                   14.32342(16)
_cell_length_b                   19.4258(2)
_cell_length_c                   17.3277(2)
_cell_measurement_reflns_used    19179
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.9262
_cell_measurement_theta_min      2.6186
_cell_volume                     4693.20(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
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_computing_molecular_graphics
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
 OLEX2: a complete structure solution, refinement and analysis program.
 Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39248
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
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_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.539
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;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.53 (release 17-11-2009 CrysAlis171 .NET)
(compiled Nov 17 2009,16:58:22)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1774
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     498
_refine_ls_number_reflns         8363
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_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+13.7565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
_refine_ls_wR_factor_ref         0.1667
_reflns_number_gt                7181
_reflns_number_total             8363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra06144c1.cif
_cod_data_source_block           100107_y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan'' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        4693.19(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7224770