Highly efficient ethylene polymerisation by scandium alkyls supported by neutral fac-?3 coordinated N3 donor ligandsElectronic supplementary information (ESI) available: experimental details, characterising data, crystallographic data for 5 and GPC data. See http://www.rsc.org/suppdata/cc/b3/b310867h/
Lawrence, Sally C.; Ward, Benjamin D.; Dubberley, Stuart R.; Kozak, Christopher M.; Mountford, Philip; Chemical Communications  (2003) 2880–; doi:10.1039/b310867h

data_7113801
_publ_section_title
;
 Highly efficient ethylene polymerisation by scandium alkyls supported by
 neutral fac-?3 coordinated N3 donor ligandsElectronic supplementary
 information (ESI) available: experimental details, characterising data,
 crystallographic data for 5 and GPC data. See
 http://www.rsc.org/suppdata/cc/b3/b310867h/
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2880
_journal_paper_doi               10.1039/b310867h
_journal_year                    2003
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C40 H49 N6 O3 Sc . 4 (C6H6)'
_chemical_formula_sum            'C64 H73 N6 O3 Sc'
_chemical_formula_weight         1019.26
_chemical_name_common            '(Sc(HC(Me2pz)3)(O-2,6-C6H3Me2)3) . 4 (C6H6)'
_chemical_name_systematic
;
[Sc{HC(Me2pz)3}(O-2,6-C6H3Me2)3] . 4 (C6H6)
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.7505(6)
_cell_length_b                   14.7505(6)
_cell_length_c                   15.4170(4)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2904.99(18)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'CAMERON (Watkin, Prout and Pearce, 1996)'
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin et al., 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin et al., 1996)
;
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8082
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.910
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1088.62
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_Flack   -0.09(8)
_refine_ls_extinction_coef       172.0(449)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0265
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
0.651    0.348    0.301
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0557
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -20
_reflns_number_gt                4925
_reflns_number_total             7816
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b310867h.txt
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal ' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2905.0(2)
_cod_original_sg_symbol_H-M      'P 3 1 c '
_cod_original_formula_sum        ' C64 H73 N6 O3 Sc'
_cod_database_code               7113801