Zinc(ii) complexes with uncommon aminal and hemiaminal ether derivatives: synthesis, structure, phosphatase activity and theoretical rationalization of ligand and complex formation
Purkait, Suranjana; Chakraborty, Prateeti; Frontera, Antonio; Bauzá, Antonio; Zangrando, Ennio; Das, Debasis; New Journal of Chemistry 42 (2018) 12998–; doi:10.1039/C8NJ01853G

data_7057532
_publ_section_title
;
 Zinc(ii) complexes with uncommon aminal and hemiaminal ether derivatives:
 synthesis, structure, phosphatase activity and theoretical
 rationalization of ligand and complex formation
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12998
_journal_paper_doi               10.1039/C8NJ01853G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C30 H45 N9 O3 Zn, 2I'
_chemical_formula_sum            'C30 H45 I2 N9 O3 Zn'
_chemical_formula_weight         898.92
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zdydq
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-14 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
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_cell_length_c                   20.080(3)
_cell_measurement_reflns_used    2655
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      1.75
_cell_volume                     3312.7(10)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics    'Ortep3 for Windows'
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_computing_structure_solution    'Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10538
_diffrn_reflns_point_group_measured_fraction_full 0.967
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_exptl_absorpt_process_details   'W. Kabsch, Acta Cryst. D (2010)'
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_exptl_crystal_size_max          0.35
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_refine_diff_density_max         2.563
_refine_diff_density_min         -3.031
_refine_diff_density_rms         0.235
_refine_ls_extinction_coef       0.0098(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_restrained_S_all      1.063
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_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^)+(0.0821P)^2^+25.5624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.1873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2411
_reflns_number_total             2652
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7057530--7057532.cif.'
_cod_original_cell_volume        3312.7(15)
_cod_database_code               7057532
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