Neutral ansa-bis(fluorenyl)silane neodymium borohydrides: synthesis, structural study and behaviour as catalysts in butadiene‒ethylene copolymerisation
Cortial, Guillaume; Le Goff, Xavier-Frederic; Bousquié, Magali; Boisson, Christophe; Le Floch, Pascal; Nief, François; Thuilliez, Julien; New Journal of Chemistry 34 (2010) 2290–; doi:10.1039/c0nj00274g

data_7053600
_publ_section_title
;
 Neutral ansa-bis(fluorenyl)silane neodymium borohydrides: synthesis,
 structural study and behaviour as catalysts in butadiene--ethylene
 copolymerisation
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2290
_journal_paper_doi               10.1039/c0nj00274g
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C33 H34 B Nd O Si'
_chemical_formula_weight         629.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.708(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.747(1)
_cell_length_b                   34.629(1)
_cell_length_c                   9.214(1)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      34.972
_cell_measurement_theta_min      0.998
_cell_volume                     2787.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  KappaCCD
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22172
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.5124
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.878
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+15.8201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                5494
_reflns_number_total             6121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00274g-2.txt
_cod_data_source_block           gc350
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P21/c '
_cod_database_code               7053600