Preparation of half-metallocenes of thiophene-fused and tetrahydroquinoline-linked cyclopentadienyl ligands for ethylene/α-olefin copolymerization.
Park, Ji Hae; Do, Seung Hyun; Cyriac, Anish; Yun, Hoseop; Lee, Bun Yeoul; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9994–10002; doi:10.1039/c0dt00637h

data_7026739
_publ_section_title
;
 Preparation of half-metallocenes of thiophene-fused and
 tetrahydroquinoline-linked cyclopentadienyl ligands for
 ethylene/\a-olefin copolymerization.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9994
_journal_page_last               10002
_journal_paper_doi               10.1039/c0dt00637h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C26 H27 Cl2 N S Zr'
_chemical_formula_weight         547.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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           SHELXL-97
_audit_update_record
;
2010-05-05 # Formatted by publCIF
;
_cell_angle_alpha                67.4605(10)
_cell_angle_beta                 80.9195(11)
_cell_angle_gamma                85.8239(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2571(4)
_cell_length_b                   12.0707(5)
_cell_length_c                   13.0344(5)
_cell_measurement_reflns_used    10380
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.0
_cell_volume                     1184.75(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-axis Rapid'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11479
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.375
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0566P)^2^+0.5381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4753
_reflns_number_total             5349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00637h.txt
_cod_data_source_block           l7
_cod_original_cell_volume        1184.75(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026739