Bimetallic bis(benzotriazole iminophenolate) cobalt, nickel and zinc complexes as versatile catalysts for coupling of carbon dioxide with epoxides and copolymerization of phthalic anhydride with cyclohexene oxide
Yu, Chun-Yue; Chuang, Hui-Ju; Ko, Bao-Tsan; Catal. Sci. Technol. 6 (2016) 1779–; doi:10.1039/C5CY01290B

data_1539136
_publ_section_title
;
 Bimetallic bis(benzotriazole iminophenolate) cobalt, nickel and zinc
 complexes as versatile catalysts for coupling of carbon dioxide with
 epoxides and copolymerization of phthalic anhydride with cyclohexene
 oxide
;
_journal_issue                   6
_journal_name_full               'Catal. Sci. Technol.'
_journal_page_first              1779
_journal_paper_doi               10.1039/C5CY01290B
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C45 H56 Cl2 N8 O5 Zn'
_chemical_formula_weight         925.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2015-08-04 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.191(9)
_cell_angle_beta                 108.659(8)
_cell_angle_gamma                92.048(7)
_cell_formula_units_Z            2
_cell_length_a                   12.6986(10)
_cell_length_b                   12.8906(13)
_cell_length_c                   14.9043(16)
_cell_measurement_temperature    120(2)
_cell_volume                     2309.7(4)
_computing_cell_refinement       'Xcalibur, Sapphire3, Gemini'
_computing_data_collection       'Xcalibur, Sapphire3, Gemini'
_computing_data_reduction        'Xcalibur, Sapphire3, Gemini'
_computing_molecular_graphics    'Xcalibur, Sapphire3, Gemini'
_computing_publication_material  'Xcalibur, Sapphire3, Gemini'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20732
_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         72.97
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.7757
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.623
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.1020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+3.1824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2717
_refine_ls_wR_factor_ref         0.3093
_reflns_number_gt                6401
_reflns_number_total             8741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cy01290b2.cif
_cod_data_source_block           yue07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1539136.cif.
;
_cod_database_code               1539136