Mixed Allyl‒Borohydride Lanthanide Complexes: Synthesis of Ln(BH4)2(C3H5)(THF)3 (Ln = Nd, Sm), Characterization, and Reactivity toward Polymerization
Fadlallah, Sami; Terrier, Michaël; Jones, Chloe; Roussel, Pascal; Bonnet, Fanny; Visseaux, Marc; Organometallics 35 (2016) 456–; doi:10.1021/acs.organomet.5b00877

data_4088137
_publ_section_title
;
 Mixed Allyl--Borohydride Lanthanide Complexes: Synthesis of
 Ln(BH4)2(C3H5)(THF)3 (Ln = Nd, Sm), Characterization, and Reactivity
 toward Polymerization
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              456
_journal_paper_doi               10.1021/acs.organomet.5b00877
_journal_volume                  35
_journal_year                    2016
_chemical_formula_sum            'C15 H37 B2 O3 Sm'
_chemical_formula_weight         437.4
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.771(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6926(7)
_cell_length_b                   13.7986(9)
_cell_length_c                   14.8066(11)
_cell_measurement_reflns_used    9220
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.9
_cell_measurement_theta_min      2.5
_cell_volume                     1979.4(2)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            63707
_diffrn_reflns_theta_full        33.08
_diffrn_reflns_theta_max         33.08
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2014'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.4679
_exptl_crystal_description       irregular
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.006
_refine_diff_density_max         1.94
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.20
_refine_ls_goodness_of_fit_ref   2.08
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    160
_refine_ls_number_parameters     207
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.0385
_refine_ls_shift/su_mean         0.0028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                6283
_reflns_number_total             7474
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00877_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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_formula_sum        'C15 H37 B2 O3 Sm1'
_cod_database_code               4088137