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_4088136
_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 Nd O3'
_chemical_formula_weight         431.3
_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                 90.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7322(4)
_cell_length_b                   13.8301(5)
_cell_length_c                   14.8354(6)
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.49
_cell_volume                     1996.65(14)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker X8 Apex 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  0.0643
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76524
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.606
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.4348
_exptl_crystal_description       'irregular platelet'
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.33
_refine_diff_density_min         -4.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.70
_refine_ls_goodness_of_fit_ref   2.52
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    160
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0002
_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          0.0458
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                3064
_reflns_number_total             3614
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            om5b00877_si_002.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_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C15 H37 B2 Nd1 O3'
_cod_database_code               4088136