Dinuclear Zinc Salen Catalysts for the Ring Opening Copolymerization of Epoxides and Carbon Dioxide or Anhydrides.
Thevenon, Arnaud; Garden, Jennifer A.; White, Andrew J. P.; Williams, Charlotte K.; Inorganic chemistry 54 (2015) 11906–11915; doi:10.1021/acs.inorgchem.5b02233

data_4346849
_publ_section_title
;
 Dinuclear Zinc Salen Catalysts for the Ring Opening Copolymerization of
 Epoxides and Carbon Dioxide or Anhydrides.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11906
_journal_page_last               11915
_journal_paper_doi               10.1021/acs.inorgchem.5b02233
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C42 H56 Cl2 N4 O8 Zn3, 4(C4 H8 O)'
_chemical_formula_sum            'C58 H88 Cl2 N4 O12 Zn3'
_chemical_formula_weight         1300.33
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 114.880(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2730(5)
_cell_length_b                   20.0374(5)
_cell_length_c                   19.2903(6)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7780
_cell_measurement_theta_min      3.0960
_cell_volume                     6056.9(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10704
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.202
_diffrn_reflns_theta_min         2.600
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+9.3116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4865
_reflns_number_total             6042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02233_si_002.cif
_cod_data_source_block           (L2b)Zn3Cl2
_cod_original_cell_volume        6056.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4346849
_shelxl_version_number           2013-4