A highly stable but highly reactive zinc catalyst for transesterification supported by a bis(imidazole) ligand
Nakatake, Daiki; Yokote, Yuki; Matsushima, Yoshimasa; Yazaki, Ryo; Ohshima, Takashi; Green Chem. 18 (2016) 1524–; doi:10.1039/C5GC02056E

data_1540036
_publ_section_title
;
 A highly stable but highly reactive zinc catalyst for transesterification
 supported by a bis(imidazole) ligand
;
_journal_issue                   6
_journal_name_full               'Green Chem.'
_journal_page_first              1524
_journal_paper_doi               10.1039/C5GC02056E
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C18 H14 F6 N4 O4 Zn'
_chemical_formula_sum            'C18 H14 F6 N4 O4 Zn'
_chemical_formula_weight         529.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-09-01 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                98.8150(10)
_cell_angle_beta                 107.9530(10)
_cell_angle_gamma                112.9440(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7675(12)
_cell_length_b                   11.2620(14)
_cell_length_c                   11.5760(14)
_cell_measurement_temperature    296
_cell_volume                     1059.8(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Unknown CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5781
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_min         1.947
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             532.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.6236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4175
_reflns_number_total             4392
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c5gc02056e3.cif
_cod_data_source_block           ykt180_0m_1
_cod_depositor_comments
'Adding full bibliography for 1540034--1540036.cif.'
_cod_database_code               1540036