Synthesis and molecular structure of pentadienyl complexes of the rare-earth metals.
Raeder, Jan; Reiners, Matthias; Baumgarten, Robert; Münster, Katharina; Baabe, Dirk; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14468–14482; doi:10.1039/c8dt03123a

data_7047467
_publ_section_title
;
 Synthesis and molecular structure of pentadienyl complexes of the
 rare-earth metals.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14468
_journal_page_last               14482
_journal_paper_doi               10.1039/c8dt03123a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C39 H69 Pr'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2018-07-12 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                78.174(6)
_cell_angle_beta                 87.186(6)
_cell_angle_gamma                61.117(7)
_cell_formula_units_Z            2
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_cell_length_b                   10.5363(6)
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_cell_measurement_theta_min      2.8500
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Bruker XP'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.24
_diffrn_source                   'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_T_max  1.00000
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.794
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10589
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0204P)^2^+0.2568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                9316
_reflns_number_total             10589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt03123a2.cif
_cod_data_source_block           mr58
_cod_depositor_comments
'Adding full bibliography for 7047466--7047481.cif.'
_cod_original_cell_volume        1882.2(2)
_cod_database_code               7047467