Zn(ii) and Cu(ii) formamidine complexes: structural, kinetics and polymer tacticity studies in the ring-opening polymerization of ε-caprolactone and lactides
Akpan, Ekemini D.; Ojwach, Stephen O.; Omondi, Bernard; Nyamori, Vincent O.; New J. Chem. 40 (2016) 3499–; doi:10.1039/C5NJ03159A

data_7055371
_publ_section_title
;
 Zn(ii) and Cu(ii) formamidine complexes: structural, kinetics and polymer
 tacticity studies in the ring-opening polymerization of \e-caprolactone
 and lactides
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              3499
_journal_paper_doi               10.1039/C5NJ03159A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C46 H58 N4 O12 Zn3'
_chemical_formula_sum            'C46 H58 N4 O12 Zn3'
_chemical_formula_weight         1055.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-07-03T12:35:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-07-16 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.752(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5958(6)
_cell_length_b                   15.6026(9)
_cell_length_c                   16.4916(10)
_cell_measurement_reflns_used    53536
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.82
_cell_measurement_wavelength     0.71073
_cell_volume                     2398.3(3)
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            53536
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.594
_diffrn_reflns_theta_min         1.822
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.552
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM/HEXANE'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+2.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0
_reflns_number_gt                5763
_reflns_number_total             6032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03159a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7055371--7055374.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7055371
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.636