New air-stable zinc complexes formed from cyanoacrylate- and methylenemalonate-based [N2O2]-ligands and their role as catalysts in epoxide‒CO2 coupling
Fuchs, M. A.; Altesleben, C.; Staudt, S. C.; Walter, O.; Zevaco, T. A.; Dinjus, E.; Catalysis Science & Technology 4 (2014) 1658–; doi:10.1039/c4cy00125g

data_1515396
_publ_section_title
;
 New air-stable zinc complexes formed from cyanoacrylate- and
 methylenemalonate-based [N2O2]-ligands and their role as catalysts in
 epoxide--CO2 coupling
;
_journal_issue                   6
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1658
_journal_paper_doi               10.1039/c4cy00125g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C22 H26 N4 O5 S Zn'
_chemical_formula_weight         523.90
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.7200(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7526(5)
_cell_length_b                   11.5952(5)
_cell_length_c                   19.6353(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2405.38(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            43271
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.486
_diffrn_reflns_theta_min         1.928
_exptl_absorpt_coefficient_mu    1.148
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0261P)^2^+1.6508P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5337
_reflns_number_total             5774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cy00125g1.cif
_cod_data_source_block           mfit10
_cod_depositor_comments
'Adding full bibliography for 1515395--1515399.cif.'
_cod_database_code               1515396
_shelx_estimated_absorpt_t_min   0.852
_shelx_estimated_absorpt_t_max   0.930
_shelxl_version_number           2013-2
_shelx_res_checksum              83596