Development of pyridine based o-aminophenolate zinc complexes as structurally tunable catalysts for CO2 fixation into cyclic carbonates
Alaji, Z.; Safaei, E.; Wojtczak, A.; New J. Chem. 41 (2017) 10121–10131; doi:10.1039/C7NJ01656E

data_7056524
_publ_section_title
;
 Development of pyridine based o-aminophenolate zinc complexes as
 structurally tunable catalysts for CO2 fixation into cyclic carbonates
;
_journal_issue                   18
_journal_name_full               'New J. Chem.'
_journal_page_first              10121
_journal_page_last               10131
_journal_paper_doi               10.1039/C7NJ01656E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C27 H30 Br N3 O Zn'
_chemical_formula_sum            'C27 H30 Br N3 O Zn'
_chemical_formula_weight         557.82
_chemical_name_systematic
;
 ?
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-08-02 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                83.054(4)
_cell_angle_beta                 76.725(4)
_cell_angle_gamma                89.507(3)
_cell_formula_units_Z            2
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_cell_length_b                   11.5809(5)
_cell_length_c                   14.2737(6)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2955
_cell_measurement_theta_min      2.1579
_cell_volume                     1269.02(9)
_computing_cell_refinement       'Oxford Diffraction CrysAlis'
_computing_data_collection       'Oxford Diffraction CrysAlis'
_computing_data_reduction        'Oxford Diffraction CrysAlis'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8731
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.566
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_exptl_absorpt_correction_T_min  0.338022
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_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       needle
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3707
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1269.02(10)
_cod_database_code               7056524
_shelx_estimated_absorpt_t_min   0.282
_shelx_estimated_absorpt_t_max   0.647
_shelxl_version_number           2014-3
_shelx_res_checksum              78620