Zwitterionic group 4 aminophenolate catalysts for the polymerization of lactides and ethylene
Roymuhury, Sagnik K.; Chakraborty, Debashis; Ramkumar, Venkatachalam; New J. Chem. 39 (2015) 5218–; doi:10.1039/C5NJ00486A

data_7054840
_publ_section_title
;
 Zwitterionic group 4 aminophenolate catalysts for the polymerization of
 lactides and ethylene
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5218
_journal_paper_doi               10.1039/C5NJ00486A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C21 H33 Cl4 N2 O Zr, C7 H8 '
_chemical_formula_sum            'C28 H41 Cl4 N2 O Zr'
_chemical_formula_weight         654.65
_chemical_name_systematic        zr1
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.578(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.4978(15)
_cell_length_b                   11.1493(5)
_cell_length_c                   21.1407(9)
_cell_measurement_reflns_used    5096
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.36
_cell_volume                     6419.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'BRUKER APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       ' Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_laue_measured_fraction_full 0.977
_diffrn_reflns_laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18939
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.974
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2014)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       Block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+30.8205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4623
_reflns_number_total             5530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00486a2.cif
_cod_data_source_block           zr1
_cod_depositor_comments
'Adding full bibliography for 7054839--7054842.cif.'
_cod_database_code               7054840
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.921
_shelx_res_checksum              7312