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_4339461
_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         'C79 H113 Cl4 O6 Zr2 '
_chemical_formula_sum            'C79 H113 Cl4 O6 Zr2'
_chemical_formula_weight         1483.01
_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                105.240(7)
_cell_angle_beta                 103.929(6)
_cell_angle_gamma                106.4080(11)
_cell_formula_units_Z            2
_cell_length_a                   14.655(7)
_cell_length_b                   17.712(9)
_cell_length_c                   17.960(9)
_cell_measurement_reflns_used    12465
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4057(3)
_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 0.955
_diffrn_measured_fraction_theta_max 0.930
_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  0.035
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31173
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.45
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.406
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14057
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0003Fo^2^ + 4.5000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1915
_reflns_number_gt                12734
_reflns_number_total             14055
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7011167-file001.cif
_cod_data_source_block           '__[tBuO2O]2Zr2Cl4'
_cod_original_formula_sum        'C79 H113 Cl4 O6 Zr2 '
_cod_database_code               4339461