Yttrium alkyl complexes with a sterically demanding benzamidinate ligand: synthesis, structure and catalytic ethene polymerisationElectronic supplementary information (ESI) available: experimental details. See http://www.rsc.org/suppdata/cc/b2/b208502j/
Bambirra, Sergio; van Leusen, Daan; Meetsma, Auke; Hessen, Bart; Teuben, Jan H.; Chemical Communications  (2003) 522–; doi:10.1039/b208502j

data_7111266
_publ_section_title
;
 Yttrium alkyl complexes with a sterically demanding benzamidinate ligand:
 synthesis, structure and catalytic ethene polymerisationElectronic
 supplementary information (ESI) available: experimental details. See
 http://www.rsc.org/suppdata/cc/b2/b208502j/
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              522
_journal_paper_doi               10.1039/b208502j
_journal_year                    2003
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C47 H77 N2 O2 Si2 Y'
_chemical_formula_sum            'C47 H77 N2 O2 Si2 Y'
_chemical_formula_weight         847.22
_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   difmapm
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   direct
_audit_creation_date             '2001-02-20  14:27:13'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record
;
?
;
_cell_angle_alpha                80.246(1)
_cell_angle_beta                 85.581(1)
_cell_angle_gamma                69.055(1)
_cell_formula_units_Z            2
_cell_length_a                   10.8885(6)
_cell_length_b                   11.7658(6)
_cell_length_c                   20.830(1)
_cell_measurement_reflns_used    5821
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.21
_cell_volume                     2455.8(2)
_computing_cell_refinement       'SAINT, Bruker Version 6.02A, 2000'
_computing_data_collection       'SMART, Bruker Version 5.168, 2000'
_computing_data_reduction        'XPREP, Bruker Version 5.1/NT, 2000'
_computing_molecular_graphics
;
PLUTO (Meetsma, 2000) 
PLATON (Spek, 1994, 1996)
;
_computing_publication_material
;
PLATON (Spek, 1990)
SHELXL (Sheldrick, 1997)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      90(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
;
Bruker Smart Apex 
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector
;
CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21485
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization
effects, decay and absorption and reduced to F~o~^2^
using SAINT (Bruker, 2000) and SABABS (Sheldrick, 2000)

;
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  0.7334
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   Semi-empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            '  colorless'
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       '  block'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         11035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.4948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                9712
_reflns_number_total             11035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208502jsup1.cif
_cod_data_source_block           c47h77n2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.4948P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.4948P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

data name '_exptl_absorpt_process_detais' was replaced with
'_exptl_absorpt_process_details' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               7111266