Enhanced activity of trinuclear Zn(ii) complexes towards phosphate ester bond cleavage by introducing three-metal cooperativity
Joshi, Pooja; Hussain, Navid; Ali, Shah Raj; Rishu, Rishu; Bhardwaj, Vimal K.; New Journal of Chemistry 42 (2018) 2204–; doi:10.1039/C7NJ03759G

data_7056851
_publ_section_title
;
 Enhanced activity of trinuclear Zn(ii) complexes towards phosphate ester
 bond cleavage by introducing three-metal cooperativity
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2204
_journal_paper_doi               10.1039/C7NJ03759G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C54 H48 N14 O18 Zn3, 3(C2 H3 N)'
_chemical_formula_sum            'C60 H57 N17 O18 Zn3'
_chemical_formula_weight         1500.34
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                82.062(2)
_cell_angle_beta                 80.733(2)
_cell_angle_gamma                67.905(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0830(9)
_cell_length_b                   14.4192(9)
_cell_length_c                   18.1214(12)
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.48
_cell_volume                     3353.0(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            141538
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.26
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     890
_refine_ls_number_reflns         16708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+1.6013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                13947
_reflns_number_total             16708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03759g2.cif
_cod_data_source_block           vk59b
_cod_depositor_comments
'Adding full bibliography for 7056849--7056851.cif.'
_cod_database_code               7056851
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O18B) = Uanis(O18A)
3. Others
 Sof(O18B)=1-FVAR(1)
 Sof(O18A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C10(H10A,H10B), C37(H37A,H37B), C1(H1A,H1B), C38(H38A,H38B),
 C28(H28A,H28B), C29(H29A,H29B), C47(H47A,H47B), C11(H11A,H11B), C46(H46A,H46B),
  C19(H19A,H19B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C36(H36), C39(H39), C42(H42), C45(H45), C34(H34), C6(H6),
 C26(H26), C51(H51), C23(H23), C30(H30), C7(H7), C3(H3), C12(H12), C16(H16),
 C33(H33), C9(H9), C25(H25), C52(H52), C43(H43), C48(H48), C21(H21), C54(H54)
4.c Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C55(H55A,H55B,H55C)
;
_olex2_submission_special_instructions 'No special instructions were received'