Dimethyl Group IV Metal Complexes of the OSO-Type Ligand Bearing AlMe2Moieties
Wiśniewska, Dorota; Janas, Zofia; Sobota, Piotr; Jerzykiewicz, Lucjan B.; Organometallics 25 (2006) 6166–; doi:10.1021/om0608051

data_4074568
_publ_section_title
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 Dimethyl Group IV Metal Complexes of the OSO-Type Ligand Bearing
 AlMe2Moieties
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_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6166
_journal_paper_doi               10.1021/om0608051
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C62 H98 Al2 O4 S2 Zr, C H2 Cl2'
_chemical_formula_sum            'C63 H100 Al2 Cl2 O4 S2 Zr'
_chemical_formula_weight         1201.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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           SHELXTL
_cell_angle_alpha                73.82(3)
_cell_angle_beta                 87.06(3)
_cell_angle_gamma                62.93(3)
_cell_formula_units_Z            2
_cell_length_a                   14.920(3)
_cell_length_b                   15.693(4)
_cell_length_c                   16.648(4)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     3320.4(17)
_computing_cell_refinement       'Kuma CCDKM4 software, version 1.166'
_computing_data_collection       'Kuma CCDKM4 software, version 1.166'
_computing_data_reduction        'Kuma CCDKM4 software, version 1.166'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_solution    'SHELXTL-NT V5.1, Bruker AXS 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       \w
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.1330
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33308
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Kuma CCDKM4 software, version 1.166
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.089
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         14365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                9388
_reflns_number_total             14365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0608051si20060905_035016.cif
_cod_data_source_block           3_zj83abs
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4074568