Neutral and cationic yttrium alkyl complexes with linked 1,4,7-triazacyclononane-amide monoanionic ancillary ligands: synthesis and catalytic ethene polymerisation
Bambirra, Sergio; van Leusen, Daan; Meetsma, Auke; Hessen, Bart; H. Teuben, Jan; Chemical Communications  (2001) 637–; doi:10.1039/b101012n

data_7125470
_publ_section_title
;
 Neutral and cationic yttrium alkyl complexes with linked
 1,4,7-triazacyclononane-amide monoanionic ancillary ligands: synthesis
 and catalytic ethene polymerisation
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              637
_journal_paper_doi               10.1039/b101012n
_journal_year                    2001
_chemical_compound_source        'by syntheses'
_chemical_formula_moiety         'C26 H61 N4 Si2 Y'
_chemical_formula_sum            'C26 H61 N4 Si2 Y'
_chemical_formula_weight         574.87
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                95.60(1)
_cell_angle_beta                 90.68(1)
_cell_angle_gamma                98.63(1)
_cell_formula_units_Z            2
_cell_length_a                   9.815(1)
_cell_length_b                   9.859(1)
_cell_length_c                   17.291(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    130
_cell_measurement_theta_max      16.17
_cell_measurement_theta_min      9.36
_cell_volume                     1645.7(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'CAD4-UNIX software Version 5.1, 1994'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics
;
PLUTO (Meetsma, 1999)
ORTEP (Furrugia, 1998; Burnett et al., 1996)
PLATON (Spek, 1994, 1996)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF-99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      130
_diffrn_measurement_device_type
;
Enraf Nonius CAD-4F diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_detector
;
scintillation NaI crystal with photomultiplier
;
_diffrn_radiation_monochromator  'perpendicular mounted graphite'
_diffrn_radiation_source         'fine focus sealed Philips Mo tube '
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6832
_diffrn_reflns_reduction_process
;
Intensity data were corrected for Lorentz and polarization  effects, scale
variation, but not for absorption and reduced to F~o~^2^
;
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.86
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       neelde-shaped
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                3940
_reflns_number_total             6433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101012n.txt
_cod_data_source_block           c26h61n4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7125470