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_7054841
_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_sum            'C21 H32 Cl4 N2 O2 Zr'
_chemical_formula_weight         577.50
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.411(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5507(13)
_cell_length_b                   11.4122(6)
_cell_length_c                   10.7699(6)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.61
_cell_volume                     2637.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 0.824
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_laue_measured_fraction_full 1.00
_diffrn_reflns_laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17245
_diffrn_reflns_point_group_measured_fraction_full 1.00
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.399
_diffrn_reflns_theta_min         2.606
_exptl_absorpt_coefficient_mu    0.842
_exptl_crystal_colour            mettalic
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       Square
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.279
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+8.0973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4535
_reflns_number_total             5463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00486a2.cif
_cod_data_source_block           zr_mor
_cod_depositor_comments
'Adding full bibliography for 7054839--7054842.cif.'
_cod_database_code               7054841
_shelxl_version_number           2014-3
_shelx_res_checksum              32518