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_7056523
_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         'C29 H33 N3 O3 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C29 H34 N3 O3.5 Zn'
_chemical_formula_weight         545.96
_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     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                94.834(10)
_cell_angle_beta                 98.779(11)
_cell_angle_gamma                114.583(12)
_cell_formula_units_Z            2
_cell_length_a                   10.1927(13)
_cell_length_b                   10.2059(12)
_cell_length_c                   14.7907(19)
_cell_measurement_reflns_used    3504
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8588
_cell_measurement_theta_min      2.2078
_cell_volume                     1363.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_data_collection       'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_data_reduction        'CrysAlisPro 1.171.38.43, Rigaku OD, 2015'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_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  0.0566
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8580
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       Plate
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.2128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4310
_reflns_number_total             5709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01656e2.cif
_cod_data_source_block           e709a
_cod_original_cell_volume        1364.0(3)
_cod_original_formula_sum        'C29 H34 N3 O3.50 Zn'
_cod_database_code               7056523
_shelx_estimated_absorpt_t_min   0.637
_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2014-3
_shelx_res_checksum              53433