Neodymium(III) phosphinidene complexes supported by pentamethylcyclopentadienyl and hydrotris(pyrazolyl)borate ligands.
Cui, Peng; Chen, Yaofeng; Borzov, Maxim V.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6886–6890; doi:10.1039/C001839B

data_7025574
_publ_section_title
;
 Neodymium(III) phosphinidene complexes supported by
 pentamethylcyclopentadienyl and hydrotris(pyrazolyl)borate ligands.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6886
_journal_page_last               6890
_journal_paper_doi               10.1039/C001839B
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C86 H94 B2 N12 Nd2 O2 P2, C4 H8 O'
_chemical_formula_sum            'C90 H102 B2 N12 Nd2 O3 P2'
_chemical_formula_weight         1771.88
_chemical_name_common
;
Bis(bis(3-phenyl-1H-pyrazolyl)(5-phenyl-1H-pyrazolyl)borate-
eta$3!-kappaN$2'!,N$2''!,N$2'''!)bis(mu-(2,6-(1-
methylethyl)phenyl)phosphinidene)di(tetrahydrofuran)dineodymium(iii),
tetrahydrofuran adduct
;
_chemical_name_systematic
;
Bis[bis(3-phenyl-1<i>H</i>-pyrazolyl)(5-phenyl-1<i>H</i>-pyrazolyl)borate-
\h^3^-\k<i>N</i>^2'^,<i>N</i>^2''^,<i>N</i>^2'''^]bis{\m-[2,6-
(1-methylethyl)phenyl]phosphinidene}di(tetrahydrofuran)dineodymium(III),
tetrahydrofuran adduct
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-11 # Formatted by publCIF
;
_cell_angle_alpha                98.263(2)
_cell_angle_beta                 109.668(2)
_cell_angle_gamma                109.723(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9838(16)
_cell_length_b                   14.2191(19)
_cell_length_c                   14.739(2)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.26
_cell_volume                     2130.4(5)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 2007)'
_computing_data_collection       'BRUKER AXS APEX-2 V1.0-8 (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
<i>SHELXTL97</i> (Sheldrick, 2008), <i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'BRUKER SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10502
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                5860
_reflns_number_total             7428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001839b.txt
_cod_data_source_block           a
_cod_database_code               7025574