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_7056850
_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 H54 N14 O22 Zn3, 0.5(H2 O2), 2(C3 H7 N O)'
_chemical_formula_sum            'C60 H71 N16 O25 Zn3'
_chemical_formula_weight         1612.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.285(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6376(11)
_cell_length_b                   13.3432(5)
_cell_length_c                   22.2182(9)
_cell_measurement_temperature    296.15
_cell_volume                     6548.9(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112184
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.25
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (sheldrick, 2003)'
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3332
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+8.8891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                6481
_reflns_number_total             8175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03759g2.cif
_cod_data_source_block           vk2nw
_cod_depositor_comments
'Adding full bibliography for 7056849--7056851.cif.'
_cod_original_cell_volume        6548.8(5)
_cod_database_code               7056850
_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, All O(H) groups, All O(H,H) groups, All O(H,H,H,H) groups
2. Others
 Sof(Zn0A)=Sof(H4AA)=Sof(H4AB)=0.5*(1-FVAR(2))
 Sof(Zn1)=Sof(H4BC)=Sof(H4BD)=0.5*FVAR(2)
 Fixed Sof: H13(0.5)
3.a Riding coordinates:
 O4(H4AA,H4AB), O4(H4BC,H4BD)
3.b Free rotating group:
 O13(H13)
3.c Rotating group:
 O5(H5A,H5B)
3.d Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C20(H20A,H20B), C11(H11A,H11B), C19(H19A,H19B),
 C10(H10A,H10B)
3.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C23(H23), C26(H26), C14(H14), C16(H16), C5(H5), C25(H25), C3(H3),
 C2(H2), C17(H17), C21(H21), C7(H7), C28(H28)
3.f Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'