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_7055374
_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 H60 N4 O8 Zn2'
_chemical_formula_sum            'C46 H60 N4 O8 Zn2'
_chemical_formula_weight         927.72
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                85.831(5)
_cell_angle_beta                 85.579(5)
_cell_angle_gamma                77.657(4)
_cell_formula_units_Z            2
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_cell_length_b                   12.1061(9)
_cell_length_c                   20.8673(18)
_cell_measurement_reflns_used    36720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      0.98
_cell_volume                     2314.4(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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
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_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36720
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.917
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.091
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane and hexane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+3.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1237
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8192
_reflns_number_total             10307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03159a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_source' tag replaced with '_diffrn_source' tag.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055371--7055374.cif.
;
_cod_database_code               7055374
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.880
_shelx_res_checksum              72860