#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/58/7055804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7055804
loop_
_publ_author_name
'Ansari, Istikhar A.'
'Sama, Farasha'
'Raizada, Mukul'
'Shahid, M.'
'Ahmad, Musheer'
'Siddiqi, Zafar A.'
_publ_section_title
;
 Structurally well-characterized new multinuclear Cu(II) and Zn(II)
 clusters: X-ray crystallography, theoretical studies, and applications in
 catalysis
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              9840
_journal_page_last               9852
_journal_paper_doi               10.1039/C6NJ02150F
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C27 H31 N O10 Zn2'
_chemical_formula_sum            'C27 H31 N O10 Zn2'
_chemical_formula_weight         660.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.49(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.49(4)
_cell_length_b                   11.44(3)
_cell_length_c                   18.17(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.15
_cell_volume                     2839(13)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND 2.1e'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7675
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4985
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0329P)²+0.9727P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                3220
_reflns_number_total             4985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02150f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_cell_volume        2839(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055804
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5636(3) 0.3815(3) -0.1858(2) 0.0468(10) Uani 1 1 d U
C2 C 0.5593(3) 0.4637(3) -0.2517(2) 0.0442(9) Uani 1 1 d U
C3 C 0.4856(3) 0.4543(4) -0.3229(2) 0.0665(13) Uani 1 1 d U
H3 H 0.4376 0.3972 -0.3305 0.080 Uiso 1 1 calc R
C4 C 0.4831(3) 0.5300(5) -0.3829(3) 0.0896(17) Uani 1 1 d U
H4 H 0.4345 0.5217 -0.4313 0.108 Uiso 1 1 calc R
C5 C 0.5512(4) 0.6169(5) -0.3719(3) 0.0925(17) Uani 1 1 d U
H5 H 0.5478 0.6686 -0.4122 0.111 Uiso 1 1 calc R
C6 C 0.6239(4) 0.6273(4) -0.3018(3) 0.0812(15) Uani 1 1 d U
H6 H 0.6706 0.6860 -0.2942 0.097 Uiso 1 1 calc R
C7 C 0.6282(3) 0.5508(4) -0.2422(2) 0.0600(11) Uani 1 1 d U
H7 H 0.6786 0.5580 -0.1947 0.072 Uiso 1 1 calc R
C8 C 0.8521(3) 0.3487(3) 0.0897(2) 0.0498(10) Uani 1 1 d U
C9 C 0.9442(3) 0.4158(3) 0.1282(2) 0.0434(9) Uani 1 1 d U
C10 C 1.0011(3) 0.3912(4) 0.2043(2) 0.0539(11) Uani 1 1 d U
H10 H 0.9804 0.3352 0.2325 0.065 Uiso 1 1 calc R
C11 C 1.0880(3) 0.4487(4) 0.2385(2) 0.0627(12) Uani 1 1 d U
H11 H 1.1265 0.4304 0.2894 0.075 Uiso 1 1 calc R
C12 C 1.1181(3) 0.5323(4) 0.1984(2) 0.0638(12) Uani 1 1 d U
H12 H 1.1768 0.5716 0.2222 0.077 Uiso 1 1 calc R
C13 C 1.0626(3) 0.5591(4) 0.1231(3) 0.0656(12) Uani 1 1 d U
H13 H 1.0836 0.6159 0.0957 0.079 Uiso 1 1 calc R
C14 C 0.9752(3) 0.5014(4) 0.0880(2) 0.0572(11) Uani 1 1 d U
H14 H 0.9370 0.5201 0.0372 0.069 Uiso 1 1 calc R
C15 C 0.7317(3) 0.0333(4) -0.0080(2) 0.0470(10) Uani 1 1 d U
C16 C 0.7516(3) -0.0872(4) -0.0311(2) 0.0466(10) Uani 1 1 d U
C17 C 0.7368(3) -0.1821(4) 0.0096(2) 0.0645(12) Uani 1 1 d U
H17 H 0.7120 -0.1715 0.0502 0.077 Uiso 1 1 calc R
C18 C 0.7584(4) -0.2932(4) -0.0092(3) 0.0842(16) Uani 1 1 d U
H18 H 0.7473 -0.3571 0.0184 0.101 Uiso 1 1 calc R
C19 C 0.7961(4) -0.3101(5) -0.0680(3) 0.0943(19) Uani 1 1 d U
H19 H 0.8123 -0.3850 -0.0795 0.113 Uiso 1 1 calc R
C20 C 0.8097(4) -0.2171(5) -0.1096(3) 0.0877(17) Uani 1 1 d U
H20 H 0.8342 -0.2287 -0.1502 0.105 Uiso 1 1 calc R
C21 C 0.7874(3) -0.1046(4) -0.0920(2) 0.0637(12) Uani 1 1 d U
H21 H 0.7966 -0.0414 -0.1209 0.076 Uiso 1 1 calc R
C22 C 0.7072(3) 0.3065(4) 0.2612(2) 0.0659(12) Uani 1 1 d U
H22A H 0.6765 0.3426 0.2955 0.079 Uiso 1 1 calc R
H22B H 0.7587 0.3580 0.2577 0.079 Uiso 1 1 calc R
C23 C 0.7502(3) 0.1903(4) 0.2943(2) 0.0623(12) Uani 1 1 d U
H23A H 0.8031 0.2025 0.3431 0.075 Uiso 1 1 calc R
H23B H 0.7004 0.1431 0.3049 0.075 Uiso 1 1 calc R
C24 C 0.5404(3) 0.2398(4) 0.1868(3) 0.0765(13) Uani 1 1 d U
H24A H 0.5492 0.2216 0.2409 0.092 Uiso 1 1 calc R
H24B H 0.4892 0.2983 0.1695 0.092 Uiso 1 1 calc R
C25 C 0.5087(3) 0.1337(5) 0.1395(3) 0.0849(16) Uani 1 1 d U
H25A H 0.4661 0.0886 0.1601 0.102 Uiso 1 1 calc R
H25B H 0.4714 0.1558 0.0864 0.102 Uiso 1 1 calc R
C26 C 0.6164(3) 0.3961(4) 0.1327(2) 0.0691(13) Uani 1 1 d U
H26A H 0.6787 0.4339 0.1395 0.083 Uiso 1 1 calc R
H26B H 0.5758 0.4505 0.1492 0.083 Uiso 1 1 calc R
C27 C 0.5670(3) 0.3664(4) 0.0474(2) 0.0658(12) Uani 1 1 d U
H27A H 0.4980 0.3518 0.0377 0.079 Uiso 1 1 calc R
H27B H 0.5723 0.4325 0.0156 0.079 Uiso 1 1 calc R
N1 N 0.6331(2) 0.2898(3) 0.18210(19) 0.0553(9) Uani 1 1 d U
O1 O 0.64829(19) 0.3666(3) -0.13612(14) 0.0671(8) Uani 1 1 d U
O2 O 0.48748(19) 0.3336(2) -0.18405(14) 0.0529(7) Uani 1 1 d U
O3 O 0.82289(17) 0.2781(2) 0.12996(15) 0.0541(7) Uani 1 1 d U
O4 O 0.80877(18) 0.3679(2) 0.01716(14) 0.0652(8) Uani 1 1 d U
O5 O 0.72812(19) 0.0440(2) 0.05981(15) 0.0543(7) Uani 1 1 d U
O6 O 0.72230(19) 0.1161(2) -0.05640(15) 0.0589(7) Uani 1 1 d U
O7 O 0.7867(2) 0.1298(3) 0.24035(16) 0.0498(8) Uani 1 1 d U
O8 O 0.60992(17) 0.2663(2) 0.02535(14) 0.0465(6) Uani 1 1 d U
O9 O 0.5862(2) 0.0653(3) 0.1390(2) 0.0719(9) Uani 1 1 d U
O10 O 0.5358(3) 0.8503(3) 0.0893(3) 0.0712(10) Uani 1 1 d .
Zn1 Zn 0.69848(3) 0.17365(4) 0.12132(2) 0.04227(15) Uani 1 1 d U
Zn2 Zn 0.69131(3) 0.27872(4) -0.04025(3) 0.05122(16) Uani 1 1 d U
H7A H 0.838(3) 0.143(4) 0.254(3) 0.067(18) Uiso 1 1 d .
H9 H 0.574(5) 0.000(6) 0.117(4) 0.17(3) Uiso 1 1 d .
H10A H 0.531(3) 0.809(4) 0.121(3) 0.071(19) Uiso 1 1 d .
H10B H 0.496(4) 0.830(5) 0.049(3) 0.13(3) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 C1 O1 125.4(4)
O2 C1 C2 119.6(3)
O1 C1 C2 115.0(4)
C3 C2 C7 118.3(4)
C3 C2 C1 120.7(4)
C7 C2 C1 121.0(4)
C2 C3 C4 119.9(4)
C5 C4 C3 120.8(4)
C6 C5 C4 119.7(5)
C5 C6 C7 119.8(5)
C6 C7 C2 121.3(4)
O3 C8 O4 124.6(4)
O3 C8 C9 118.6(4)
O4 C8 C9 116.8(4)
C14 C9 C10 118.8(4)
C14 C9 C8 120.8(4)
C10 C9 C8 120.4(4)
C11 C10 C9 120.5(4)
C12 C11 C10 120.3(4)
C11 C12 C13 120.4(4)
C12 C13 C14 119.7(4)
C13 C14 C9 120.4(4)
O5 C15 O6 125.3(4)
O5 C15 C16 116.1(4)
O6 C15 C16 118.6(4)
C17 C16 C21 119.0(4)
C17 C16 C15 119.8(4)
C21 C16 C15 121.1(4)
C16 C17 C18 120.4(5)
C19 C18 C17 120.5(5)
C20 C19 C18 119.7(5)
C19 C20 C21 120.6(5)
C16 C21 C20 119.7(5)
N1 C22 C23 109.9(3)
O7 C23 C22 110.5(4)
C25 C24 N1 113.3(4)
O9 C25 C24 112.3(4)
N1 C26 C27 111.2(4)
O8 C27 C26 111.5(3)
C26 N1 C24 112.4(3)
C26 N1 C22 113.4(3)
C24 N1 C22 111.5(4)
C26 N1 Zn1 102.0(3)
C24 N1 Zn1 110.8(3)
C22 N1 Zn1 106.1(3)
C1 O1 Zn2 131.2(3)
C8 O3 Zn1 139.6(2)
C8 O4 Zn2 120.1(3)
C15 O5 Zn1 135.3(3)
C15 O6 Zn2 125.6(3)
C23 O7 Zn1 109.8(3)
C27 O8 Zn2 121.7(3)
C27 O8 Zn1 112.3(3)
Zn2 O8 Zn1 102.8(2)
C25 O9 Zn1 109.5(3)
O5 Zn1 O8 95.6(2)
O5 Zn1 O3 97.12(19)
O8 Zn1 O3 92.66(19)
O5 Zn1 N1 165.68(12)
O8 Zn1 N1 82.0(2)
O3 Zn1 N1 97.1(2)
O5 Zn1 O9 88.3(2)
O8 Zn1 O9 97.6(2)
O3 Zn1 O9 167.86(12)
N1 Zn1 O9 78.1(2)
O5 Zn1 O7 102.8(2)
O8 Zn1 O7 161.24(11)
O3 Zn1 O7 81.55(16)
N1 Zn1 O7 81.1(2)
O9 Zn1 O7 86.67(19)
O5 Zn1 Zn2 72.9(2)
O8 Zn1 Zn2 37.06(13)
O3 Zn1 Zn2 67.45(10)
N1 Zn1 Zn2 111.24(19)
O9 Zn1 Zn2 124.65(11)
O7 Zn1 Zn2 147.52(15)
O1 Zn2 O8 120.93(19)
O1 Zn2 O6 112.41(19)
O8 Zn2 O6 103.83(13)
O1 Zn2 O4 99.86(18)
O8 Zn2 O4 108.0(2)
O6 Zn2 O4 111.87(19)
O1 Zn2 Zn1 160.86(11)
O8 Zn2 Zn1 40.17(12)
O6 Zn2 Zn1 80.73(15)
O4 Zn2 Zn1 87.12(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O2 1.242(5)
C1 O1 1.269(5)
C1 C2 1.508(6)
C2 C3 1.379(6)
C2 C7 1.381(6)
C3 C4 1.383(6)
C4 C5 1.368(7)
C5 C6 1.361(7)
C6 C7 1.378(6)
C8 O3 1.255(5)
C8 O4 1.275(5)
C8 C9 1.495(6)
C9 C14 1.382(6)
C9 C10 1.383(6)
C10 C11 1.372(6)
C11 C12 1.360(6)
C12 C13 1.371(6)
C13 C14 1.381(6)
C15 O5 1.256(5)
C15 O6 1.269(5)
C15 C16 1.497(6)
C16 C17 1.371(6)
C16 C21 1.384(6)
C17 C18 1.379(7)
C18 C19 1.367(8)
C19 C20 1.357(8)
C20 C21 1.389(7)
C22 N1 1.492(6)
C22 C23 1.506(6)
C23 O7 1.437(5)
C24 C25 1.470(7)
C24 N1 1.489(6)
C25 O9 1.371(6)
C26 N1 1.483(6)
C26 C27 1.514(7)
C27 O8 1.423(5)
N1 Zn1 2.140(5)
O1 Zn2 1.926(5)
O3 Zn1 2.124(5)
O4 Zn2 1.960(4)
O5 Zn1 1.989(5)
O6 Zn2 1.959(6)
O7 Zn1 2.172(6)
O8 Zn2 1.942(5)
O8 Zn1 2.078(4)
O9 Zn1 2.153(5)
Zn1 Zn2 3.142(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139177595
