Taming the shrew: [TMEDALi-Zn(C2H4)2L] as a model compound for anionic ethene polymerisation
Saßmannshausen, Jörg; Klett, Jan; Kennedy, Alan R.; Parkinson, John A.; Armstrong, David; New Journal of Chemistry 37 (2013) 494–; doi:10.1039/c2nj40874k

data_7053236
_publ_section_title
;
 Taming the shrew: [TMEDALi-Zn(C2H4)2L] as a model compound for anionic
 ethene polymerisation
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              494
_journal_paper_doi               10.1039/c2nj40874k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C19 H40 Li N3 Zn'
_chemical_formula_weight         382.85
_chemical_name_systematic
;
?
;
_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                 104.793(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6264(6)
_cell_length_b                   14.7725(7)
_cell_length_c                   14.6357(10)
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      71.7226
_cell_measurement_theta_min      3.1204
_cell_volume                     2221.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0268
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10596
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         71.86
_diffrn_reflns_theta_min         4.33
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83554
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+3.5142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                3676
_reflns_number_total             4254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40874k.txt
_cod_data_source_block           jkjan40
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7053236