Anisole-diphenoxide ligands and their zirconium dichloride and dialkyl complexes.
Matsuo, Tsukasa; Kawaguchi, Hiroyuki; Inorganic chemistry 46 (2007) 8426–8434; doi:10.1021/ic7011167

data_4339462
_publ_section_title
;
 Anisole-diphenoxide ligands and their zirconium dichloride and dialkyl
 complexes.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8426
_journal_page_last               8434
_journal_paper_doi               10.1021/ic7011167
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C53 H62 O3 Zr '
_chemical_formula_sum            'C53 H62 O3 Zr'
_chemical_formula_weight         838.29
_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'
_cell_angle_alpha                95.777(7)
_cell_angle_beta                 92.230(3)
_cell_angle_gamma                102.844(7)
_cell_formula_units_Z            2
_cell_length_a                   9.311(3)
_cell_length_b                   14.646(5)
_cell_length_c                   17.238(6)
_cell_measurement_reflns_used    7173
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2275.7(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17490
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             888.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     512
_refine_ls_number_reflns         9656
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[4.5000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                7624
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7011167-file001.cif
_cod_data_source_block           '__[MeO2O]Zr(CH2Ph)2'
_cod_original_cell_volume        2275.8(14)
_cod_original_formula_sum        'C53 H62 O3 Zr '
_cod_database_code               4339462