#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/22/7052203.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_7052203
loop_
_publ_author_name
'Drew, Michael G. B.'
'Parui, Debarati'
'De, Senjuti'
'Chowdhury, Shubhamoy'
'Datta, Dipankar'
_publ_section_title
;
 A monoaqua zinc complex. Unique acid dissociation behaviour
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1763
_journal_paper_doi               10.1039/b706230n
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C28 H24 N6'
_chemical_formula_weight         444.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.400(10)
_cell_angle_beta                 77.902(10)
_cell_angle_gamma                66.150(10)
_cell_formula_units_Z            2
_cell_length_a                   9.884(14)
_cell_length_b                   11.444(14)
_cell_length_c                   12.684(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1256(3)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.801
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.1700
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6781
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.670
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.1284P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.2038
_reflns_number_gt                1813
_reflns_number_total             4092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706230n.txt
_cod_data_source_block           ligand
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H24 N6 '
_cod_database_code               7052203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0401(5) 0.2369(4) 0.3498(5) 0.1004(17) Uani 1 1 d . . .
H1A H -0.0259 0.3206 0.3155 0.120 Uiso 1 1 calc R . .
H1B H 0.1393 0.2212 0.3130 0.120 Uiso 1 1 calc R . .
H1C H 0.0392 0.2358 0.4259 0.120 Uiso 1 1 calc R . .
C2 C -0.0104(3) 0.1321(3) 0.3418(3) 0.0512(8) Uani 1 1 d . . .
N3 N 0.0690(2) 0.0126(3) 0.3529(2) 0.0508(7) Uani 1 1 d . . .
N4 N 0.2158(3) -0.0223(3) 0.3776(2) 0.0489(7) Uani 1 1 d . . .
C5 C 0.3130(3) -0.1028(3) 0.3236(2) 0.0412(7) Uani 1 1 d . . .
C6 C 0.2729(3) -0.1556(3) 0.2410(2) 0.0358(7) Uani 1 1 d . . .
N7 N 0.2657(3) -0.0962(3) 0.1397(2) 0.0508(7) Uani 1 1 d . . .
N8 N 0.3046(3) 0.0161(3) 0.1119(2) 0.0512(7) Uani 1 1 d . . .
C9 C 0.2185(3) 0.1175(3) 0.0544(3) 0.0504(8) Uani 1 1 d . . .
C10 C 0.0750(4) 0.1328(4) 0.0193(4) 0.0884(14) Uani 1 1 d . . .
H10A H 0.0826 0.1510 -0.0597 0.106 Uiso 1 1 calc R . .
H10B H -0.0052 0.2036 0.0466 0.106 Uiso 1 1 calc R . .
H10C H 0.0561 0.0536 0.0485 0.106 Uiso 1 1 calc R . .
C61 C 0.2399(3) -0.2758(3) 0.2818(3) 0.0396(7) Uani 1 1 d . . .
C62 C 0.1960(3) -0.3232(3) 0.2098(3) 0.0511(8) Uani 1 1 d . . .
H62 H 0.1888 -0.2802 0.1365 0.061 Uiso 1 1 calc R . .
C63 C 0.1628(4) -0.4357(4) 0.2488(4) 0.0676(11) Uani 1 1 d . . .
H63 H 0.1348 -0.4684 0.2007 0.081 Uiso 1 1 calc R . .
C64 C 0.1710(4) -0.4991(4) 0.3578(4) 0.0719(11) Uani 1 1 d . . .
H64 H 0.1486 -0.5742 0.3827 0.086 Uiso 1 1 calc R . .
C65 C 0.2119(4) -0.4516(4) 0.4295(4) 0.0721(11) Uani 1 1 d . . .
H65 H 0.2162 -0.4934 0.5032 0.087 Uiso 1 1 calc R . .
C66 C 0.2469(4) -0.3406(3) 0.3907(3) 0.0593(9) Uani 1 1 d . . .
H66 H 0.2757 -0.3089 0.4391 0.071 Uiso 1 1 calc R . .
C21 C -0.1680(3) 0.1751(3) 0.3184(3) 0.0529(9) Uani 1 1 d . . .
C22 C -0.2123(3) 0.0914(4) 0.2844(3) 0.0622(10) Uani 1 1 d . . .
H22 H -0.1452 0.0082 0.2772 0.075 Uiso 1 1 calc R . .
C23 C -0.3571(4) 0.1334(5) 0.2614(4) 0.0836(13) Uani 1 1 d . . .
H23 H -0.3882 0.0782 0.2389 0.100 Uiso 1 1 calc R . .
C24 C -0.4529(4) 0.2538(6) 0.2713(4) 0.0920(15) Uani 1 1 d . . .
H24 H -0.5506 0.2837 0.2557 0.110 Uiso 1 1 calc R . .
C25 C -0.4025(4) 0.3312(5) 0.3051(4) 0.0840(13) Uani 1 1 d . . .
H25 H -0.4691 0.4142 0.3132 0.101 Uiso 1 1 calc R . .
N26 N -0.2603(3) 0.2936(3) 0.3276(3) 0.0742(9) Uani 1 1 d . . .
C51 C 0.4736(3) -0.1559(3) 0.3443(2) 0.0390(7) Uani 1 1 d . . .
C54 C 0.7709(4) -0.2378(4) 0.3764(3) 0.0609(10) Uani 1 1 d . . .
H54 H 0.8701 -0.2639 0.3870 0.073 Uiso 1 1 calc R . .
C55 C 0.7355(4) -0.2637(4) 0.2896(3) 0.0696(11) Uani 1 1 d . . .
H55 H 0.8106 -0.3091 0.2413 0.084 Uiso 1 1 calc R . .
C56 C 0.5873(3) -0.2226(4) 0.2728(3) 0.0568(9) Uani 1 1 d . . .
H56 H 0.5642 -0.2401 0.2127 0.068 Uiso 1 1 calc R . .
C52 C 0.5115(3) -0.1311(3) 0.4325(3) 0.0537(9) Uani 1 1 d . . .
H52 H 0.4371 -0.0861 0.4814 0.064 Uiso 1 1 calc R . .
C53 C 0.6593(4) -0.1726(3) 0.4487(3) 0.0645(10) Uani 1 1 d . . .
H53 H 0.6834 -0.1564 0.5089 0.077 Uiso 1 1 calc R . .
C91 C 0.2652(4) 0.2310(3) 0.0207(3) 0.0498(8) Uani 1 1 d . . .
C92 C 0.4072(4) 0.2199(4) 0.0311(3) 0.0678(11) Uani 1 1 d . . .
H92 H 0.4761 0.1395 0.0605 0.081 Uiso 1 1 calc R . .
C93 C 0.4457(6) 0.3288(6) -0.0024(4) 0.0876(15) Uani 1 1 d . . .
H93 H 0.5402 0.3227 0.0048 0.105 Uiso 1 1 calc R . .
C94 C 0.3434(7) 0.4448(5) -0.0459(4) 0.0950(15) Uani 1 1 d . . .
H94 H 0.3667 0.5194 -0.0704 0.114 Uiso 1 1 calc R . .
C95 C 0.2033(6) 0.4490(5) -0.0529(4) 0.1004(15) Uani 1 1 d . . .
H95 H 0.1329 0.5292 -0.0810 0.121 Uiso 1 1 calc R . .
N96 N 0.1625(4) 0.3443(3) -0.0218(3) 0.0794(10) Uani 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C2 C21 118.1(3) . . ?
N3 C2 C1 125.1(3) . . ?
C21 C2 C1 116.8(3) . . ?
C2 N3 N4 115.4(3) . . ?
C5 N4 N3 113.1(2) . . ?
N4 C5 C51 120.0(3) . . ?
N4 C5 C6 122.1(3) . . ?
C51 C5 C6 117.7(2) . . ?
N7 C6 C61 121.1(3) . . ?
N7 C6 C5 121.1(3) . . ?
C61 C6 C5 117.8(3) . . ?
C6 N7 N8 114.7(2) . . ?
C9 N8 N7 116.4(3) . . ?
N8 C9 C91 115.7(3) . . ?
N8 C9 C10 126.4(3) . . ?
C91 C9 C10 117.9(3) . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C6 121.6(3) . . ?
C62 C61 C6 119.3(3) . . ?
C61 C62 C63 119.3(4) . . ?
C64 C63 C62 120.7(3) . . ?
C65 C64 C63 120.2(4) . . ?
C64 C65 C66 119.2(4) . . ?
C61 C66 C65 121.5(3) . . ?
N26 C21 C22 121.5(3) . . ?
N26 C21 C2 118.6(3) . . ?
C22 C21 C2 119.9(3) . . ?
C23 C22 C21 119.1(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 117.9(4) . . ?
N26 C25 C24 123.7(4) . . ?
C21 N26 C25 117.7(3) . . ?
C52 C51 C56 118.2(3) . . ?
C52 C51 C5 119.9(3) . . ?
C56 C51 C5 121.8(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 120.2(3) . . ?
C51 C56 C55 120.9(3) . . ?
C51 C52 C53 120.5(3) . . ?
C54 C53 C52 120.6(3) . . ?
N96 C91 C92 122.4(3) . . ?
N96 C91 C9 115.6(3) . . ?
C92 C91 C9 122.0(3) . . ?
C93 C92 C91 119.7(4) . . ?
C94 C93 C92 118.9(4) . . ?
C93 C94 C95 118.2(4) . . ?
N96 C95 C94 124.3(5) . . ?
C91 N96 C95 116.4(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.507(5) . ?
C2 N3 1.257(4) . ?
C2 C21 1.501(5) . ?
N3 N4 1.420(4) . ?
N4 C5 1.261(4) . ?
C5 C51 1.505(4) . ?
C5 C6 1.526(4) . ?
C6 N7 1.283(4) . ?
C6 C61 1.475(4) . ?
N7 N8 1.423(4) . ?
N8 C9 1.268(4) . ?
C9 C91 1.478(5) . ?
C9 C10 1.504(5) . ?
C61 C66 1.382(5) . ?
C61 C62 1.392(4) . ?
C62 C63 1.393(5) . ?
C63 C64 1.380(6) . ?
C64 C65 1.373(5) . ?
C65 C66 1.387(5) . ?
C21 N26 1.313(4) . ?
C21 C22 1.392(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.342(6) . ?
C24 C25 1.366(6) . ?
C25 N26 1.362(5) . ?
C51 C52 1.380(4) . ?
C51 C56 1.386(4) . ?
C54 C55 1.359(5) . ?
C54 C53 1.375(5) . ?
C55 C56 1.390(5) . ?
C52 C53 1.384(5) . ?
C91 N96 1.339(5) . ?
C91 C92 1.388(5) . ?
C92 C93 1.383(6) . ?
C93 C94 1.358(7) . ?
C94 C95 1.387(7) . ?
C95 N96 1.351(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C2 N3 N4 -178.5(2) . . . . ?
C1 C2 N3 N4 1.7(5) . . . . ?
C2 N3 N4 C5 -136.8(3) . . . . ?
N3 N4 C5 C51 -176.6(3) . . . . ?
N3 N4 C5 C6 -0.1(4) . . . . ?
N4 C5 C6 N7 88.8(4) . . . . ?
C51 C5 C6 N7 -94.7(3) . . . . ?
N4 C5 C6 C61 -90.0(4) . . . . ?
C51 C5 C6 C61 86.5(3) . . . . ?
C61 C6 N7 N8 -178.3(2) . . . . ?
C5 C6 N7 N8 2.9(4) . . . . ?
C6 N7 N8 C9 -134.2(3) . . . . ?
N7 N8 C9 C91 -176.6(2) . . . . ?
N7 N8 C9 C10 4.2(5) . . . . ?
N7 C6 C61 C66 -179.8(3) . . . . ?
C5 C6 C61 C66 -1.0(4) . . . . ?
N7 C6 C61 C62 -1.9(4) . . . . ?
C5 C6 C61 C62 176.9(3) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
C6 C61 C62 C63 -179.1(3) . . . . ?
C61 C62 C63 C64 0.9(5) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C66 -0.9(6) . . . . ?
C62 C61 C66 C65 0.3(5) . . . . ?
C6 C61 C66 C65 178.3(3) . . . . ?
C64 C65 C66 C61 0.7(5) . . . . ?
N3 C2 C21 N26 167.0(4) . . . . ?
C1 C2 C21 N26 -13.1(5) . . . . ?
N3 C2 C21 C22 -15.0(5) . . . . ?
C1 C2 C21 C22 164.8(4) . . . . ?
N26 C21 C22 C23 -1.0(6) . . . . ?
C2 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 N26 1.0(7) . . . . ?
C22 C21 N26 C25 1.5(6) . . . . ?
C2 C21 N26 C25 179.4(3) . . . . ?
C24 C25 N26 C21 -1.5(7) . . . . ?
N4 C5 C51 C52 9.1(5) . . . . ?
C6 C5 C51 C52 -167.5(3) . . . . ?
N4 C5 C51 C56 -166.6(3) . . . . ?
C6 C5 C51 C56 16.8(4) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C5 C51 C56 C55 175.9(3) . . . . ?
C54 C55 C56 C51 -0.6(6) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
C5 C51 C52 C53 -176.1(3) . . . . ?
C55 C54 C53 C52 -1.3(6) . . . . ?
C51 C52 C53 C54 0.9(6) . . . . ?
N8 C9 C91 N96 -168.0(3) . . . . ?
C10 C9 C91 N96 11.2(4) . . . . ?
N8 C9 C91 C92 12.9(4) . . . . ?
C10 C9 C91 C92 -167.9(3) . . . . ?
N96 C91 C92 C93 0.5(5) . . . . ?
C9 C91 C92 C93 179.5(3) . . . . ?
C91 C92 C93 C94 -0.6(6) . . . . ?
C92 C93 C94 C95 1.2(7) . . . . ?
C93 C94 C95 N96 -1.7(7) . . . . ?
C92 C91 N96 C95 -0.9(5) . . . . ?
C9 C91 N96 C95 -180.0(3) . . . . ?
C94 C95 N96 C91 1.6(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652930
2 PubChem 139175128
