Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a Second Side-Arm Donor Stabilizes Cationic Species
Stanislav Groysman; Ekaterina Sergeeva; Israel Goldberg; Moshe Kol; Inorganic Chemistry 44 (2005) 8188–8190; doi:10.1021/ic051400w

data_4310016
_publ_section_title
;
Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a
Second Side-Arm Donor Stabilizes Cationic Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8188
_journal_page_last               8190
_journal_paper_doi               10.1021/ic051400w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C53 H54 B F20 N O5 Zr'
_chemical_formula_weight         1267.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.905(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9790(5)
_cell_length_b                   10.9770(4)
_cell_length_c                   26.8330(7)
_cell_measurement_temperature    110(2)
_cell_volume                     5533.2(3)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B. V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg Phi and Omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            13315
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.313
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2576
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         13315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1733
_reflns_number_gt                7896
_reflns_number_total             13315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051400wsi20051010_112930_3.cif
_cod_data_source_block           mk155
_cod_database_code               4310016