Four Homologous Zirconium 2,2‘-Biphenyldiyls: Synthesis, Structure, and Reactivity
Hilton, Cameron L.; King, Benjamin T.; Organometallics 25 (2006) 4058–; doi:10.1021/om060270b

data_4075424
_publ_section_title
;
 Four Homologous Zirconium 2,2&#x2018;-Biphenyldiyls:&#x00A0; Synthesis,
 Structure, and Reactivity
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4058
_journal_paper_doi               10.1021/om060270b
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C68 H86 Li2 O8 Zr'
_chemical_formula_weight         1136.47
_chemical_name_common            trisbiphyzirconate
_chemical_name_systematic
; 
 tris(2,2'-biphenyldiyl)zirconate lithium 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 131.001(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.632(10)
_cell_length_b                   13.128(5)
_cell_length_c                   21.206(7)
_cell_measurement_temperature    173(2)
_cell_volume                     6016(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9541
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         6914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                5463
_reflns_number_total             6914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060270bsi20060327_051252.cif
_cod_data_source_block           ch69cc
_cod_original_cell_volume        6015(4)
_cod_original_sg_symbol_H-M      c_1_2/c_1
_cod_database_code               4075424