Stereospecific polymerization of conjugated dienes using neodymium alkylborohydride complexes.
Tanaka, Ryo; Shinto, Yuto; Matsuzaki, Ryusei; Nakayama, Yuushou; Shiono, Takeshi; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7267–7273; doi:10.1039/c8dt04220a

data_7048954
_publ_section_title
;
 Stereospecific polymerization of conjugated dienes using neodymium
 alkylborohydride complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7267
_journal_page_last               7273
_journal_paper_doi               10.1039/c8dt04220a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C64 H128 B4 Na Nd O8'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-10-23 deposited with the CCDC.
2019-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                77.2071(13)
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_cell_length_b                   11.2958(11)
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_cell_measurement_temperature    123(2)
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_cell_volume                     1722.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.962
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_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.405
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_exptl_absorpt_correction_T_max  0.7455
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS Ver.2014/5'
_exptl_crystal_colour            Blue
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_exptl_crystal_description       Block
_exptl_crystal_F_000             667
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_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+2.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7546
_reflns_number_total             7558
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04220a2.cif
_cod_data_source_block           Ndcomplex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048954--7048955.cif.
;
_cod_database_code               7048954
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              87423