#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:39:05 +0200 (mar 06 de oct de 2020) $
#$Revision: 257889 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/93/7059318.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_7059318
loop_
_publ_author_name
'Bhattacharyya, Manjit K.'
'Saha, Utpal'
'Dutta, Debajit'
'Frontera, Antonio'
'Verma, Akalesh K.'
'Sharma, Pranay'
'Das, Amal'
_publ_section_title
;
 Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving
 supramolecular guest benzoate dimers and cooperative
 anion--π/π--π/π--anion contacts in coordination compounds of Co(ii)
 and Zn(ii) phenanthroline: experimental and theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4504
_journal_page_last               4518
_journal_paper_doi               10.1039/C9NJ05727G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H18 Cl N4 O Zn, C7 H6 O2, O, O H2, Cl'
_chemical_formula_sum            'C31 H26 Cl2 N4 O5 Zn'
_chemical_formula_weight         670.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-07-03 deposited with the CCDC.	2020-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.264(7)
_cell_angle_beta                 92.237(6)
_cell_angle_gamma                111.454(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7414(9)
_cell_length_b                   12.6975(12)
_cell_length_c                   13.4453(9)
_cell_measurement_reflns_used    6821
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.747
_cell_measurement_theta_min      2.383
_cell_volume                     1501.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    1.043
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0487
_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)+(0.0310P)²+0.2652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4979
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05727g2.cif
_cod_data_source_block           Zn-phen-BzH
_cod_depositor_comments
;Adding full bibliography for 7059317--7059318.cif.

 Adding full bibliography for 7059317--7059318.cif.
;
_cod_original_cell_volume        1501.4(2)
_cod_database_code               7059318
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65214(3) 0.52360(4) 0.19360(2) 0.03061(11) Uani 1 1 d . . . . .
Cl1 Cl 0.47199(8) 0.58863(9) 0.19296(6) 0.0444(2) Uani 1 1 d . . . . .
Cl2 Cl 0.25337(9) -0.02869(9) -0.02988(7) 0.0530(2) Uani 1 1 d . . . . .
O1 O 0.5600(2) 0.3710(2) 0.02453(15) 0.0456(6) Uani 1 1 d . . . . .
H1B H 0.556525 0.402178 -0.020352 0.080 Uiso 1 1 d R U . . .
N1 N 0.7499(2) 0.6510(3) 0.37798(18) 0.0340(6) Uani 1 1 d . . . . .
N4 N 0.8323(2) 0.4751(2) 0.17281(17) 0.0290(5) Uani 1 1 d . . . . .
N2 N 0.5710(2) 0.3997(3) 0.26744(18) 0.0329(6) Uani 1 1 d . . . . .
O4 O 0.5494(3) 0.1301(3) -0.0517(2) 0.0566(6) Uani 1 1 d G . . . .
H4B H 0.601367 0.101104 -0.033674 0.080 Uiso 1 1 d G U . . .
H4A H 0.466455 0.085122 -0.055203 0.080 Uiso 1 1 d G U . . .
N3 N 0.7943(2) 0.6689(3) 0.15984(18) 0.0316(6) Uani 1 1 d . . . . .
O3 O 0.9646(3) 0.4077(3) 0.57250(18) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.8827(3) 0.3576(3) 0.39629(18) 0.0644(8) Uani 1 1 d . . . . .
C17 C 0.9209(3) 0.6690(3) 0.1557(2) 0.0288(6) Uani 1 1 d . . . . .
C24 C 0.9389(3) 0.5637(3) 0.1595(2) 0.0286(6) Uani 1 1 d . . . . .
C5 C 0.7170(3) 0.5874(3) 0.4388(2) 0.0312(7) Uani 1 1 d . . . . .
C12 C 0.6219(3) 0.4540(3) 0.3808(2) 0.0319(7) Uani 1 1 d . . . . .
C16 C 1.0296(3) 0.7643(3) 0.1463(2) 0.0372(7) Uani 1 1 d . . . . .
C20 C 1.0665(3) 0.5570(3) 0.1503(2) 0.0350(7) Uani 1 1 d . . . . .
C4 C 0.7703(3) 0.6467(4) 0.5569(2) 0.0417(8) Uani 1 1 d . . . . .
C23 C 0.8478(3) 0.3774(3) 0.1731(2) 0.0362(7) Uani 1 1 d . . . . .
H23 H 0.774378 0.315552 0.180318 0.043 Uiso 1 1 calc R U . . .
C21 C 1.0782(3) 0.4507(4) 0.1523(2) 0.0448(9) Uani 1 1 d . . . . .
H21 H 1.159916 0.441439 0.146106 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5839(3) 0.3841(4) 0.4408(3) 0.0404(8) Uani 1 1 d . . . . .
C26 C 0.7958(3) 0.1987(4) 0.4548(3) 0.0458(9) Uani 1 1 d . . . . .
C13 C 0.7769(3) 0.7649(3) 0.1555(2) 0.0416(8) Uani 1 1 d . . . . .
H13 H 0.690677 0.765501 0.157262 0.050 Uiso 1 1 calc R U . . .
C22 C 0.9699(3) 0.3624(3) 0.1632(2) 0.0454(8) Uani 1 1 d . . . . .
H22 H 0.976849 0.291863 0.163988 0.054 Uiso 1 1 calc R U . . .
C7 C 0.6405(4) 0.4496(4) 0.5615(3) 0.0519(10) Uani 1 1 d . . . . .
H7 H 0.614856 0.404654 0.602266 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4804(3) 0.2779(3) 0.2141(3) 0.0430(8) Uani 1 1 d . . . . .
H11 H 0.442799 0.241316 0.137363 0.052 Uiso 1 1 calc R U . . .
C1 C 0.8354(3) 0.7738(3) 0.4319(3) 0.0485(9) Uani 1 1 d . . . . .
H1 H 0.858502 0.817655 0.390050 0.058 Uiso 1 1 calc R U . . .
C19 C 1.1748(3) 0.6549(4) 0.1403(3) 0.0476(9) Uani 1 1 d . . . . .
H19 H 1.258760 0.650078 0.134444 0.057 Uiso 1 1 calc R U . . .
C25 C 0.8850(3) 0.3282(4) 0.4730(3) 0.0456(9) Uani 1 1 d . . . . .
C14 C 0.8798(4) 0.8646(4) 0.1484(3) 0.0493(9) Uani 1 1 d . . . . .
H14 H 0.863041 0.930920 0.147238 0.059 Uiso 1 1 calc R U . . .
C9 C 0.4905(4) 0.2552(4) 0.3804(3) 0.0512(9) Uani 1 1 d . . . . .
H9 H 0.463710 0.205865 0.417253 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8610(4) 0.7779(4) 0.6096(3) 0.0542(10) Uani 1 1 d . . . . .
H3 H 0.899272 0.821371 0.686861 0.065 Uiso 1 1 calc R U . . .
C15 C 1.0059(3) 0.8639(4) 0.1431(3) 0.0483(9) Uani 1 1 d . . . . .
H15 H 1.075859 0.929492 0.137386 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7286(4) 0.5732(4) 0.6151(3) 0.0508(10) Uani 1 1 d . . . . .
H6 H 0.763902 0.612631 0.692633 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4384(4) 0.2016(4) 0.2671(3) 0.0536(9) Uani 1 1 d . . . . .
H10 H 0.376033 0.115775 0.226042 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1583(3) 0.7548(4) 0.1392(3) 0.0490(9) Uani 1 1 d . . . . .
H18 H 1.231372 0.818320 0.133689 0.059 Uiso 1 1 calc R U . . .
C31 C 0.7144(4) 0.1041(4) 0.3478(3) 0.0569(10) Uani 1 1 d . . . . .
H31 H 0.716691 0.122996 0.288045 0.068 Uiso 1 1 calc R U . . .
C2 C 0.8932(4) 0.8417(4) 0.5473(3) 0.0574(10) Uani 1 1 d . . . . .
H2 H 0.952532 0.928578 0.581539 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6301(5) -0.0180(4) 0.3297(3) 0.0722(13) Uani 1 1 d . . . . .
H30 H 0.575255 -0.080517 0.258083 0.087 Uiso 1 1 calc R U . . .
C27 C 0.7897(4) 0.1673(4) 0.5415(3) 0.0640(11) Uani 1 1 d . . . . .
H27 H 0.842730 0.229449 0.613805 0.077 Uiso 1 1 calc R U . . .
C29 C 0.6272(5) -0.0470(5) 0.4171(4) 0.0793(13) Uani 1 1 d . . . . .
H29 H 0.571567 -0.129254 0.404983 0.095 Uiso 1 1 calc R U . . .
C28 C 0.7073(5) 0.0469(5) 0.5230(4) 0.0814(14) Uani 1 1 d . . . . .
H28 H 0.705159 0.027770 0.582550 0.098 Uiso 1 1 calc R U . . .
O5 O 0.9034(3) 0.8593(3) 0.8836(2) 0.0866(10) Uani 1 1 d . . . . .
H3A H 1.013069 0.483488 0.576571 0.080 Uiso 1 1 d . U . . .
H1A H 0.551210 0.290483 -0.007116 0.080 Uiso 1 1 d . U . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N2 93.46(9) . . ?
O1 Zn1 N3 99.65(9) . . ?
N2 Zn1 N3 160.87(8) . . ?
O1 Zn1 N4 85.26(8) . . ?
N2 Zn1 N4 91.06(9) . . ?
N3 Zn1 N4 76.32(9) . . ?
O1 Zn1 N1 168.00(9) . . ?
N2 Zn1 N1 76.21(9) . . ?
N3 Zn1 N1 89.02(9) . . ?
N4 Zn1 N1 88.80(8) . . ?
O1 Zn1 Cl1 91.31(6) . . ?
N2 Zn1 Cl1 98.51(6) . . ?
N3 Zn1 Cl1 95.08(6) . . ?
N4 Zn1 Cl1 170.02(6) . . ?
N1 Zn1 Cl1 96.20(6) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 129.5(2) . . ?
C5 N1 Zn1 112.6(2) . . ?
C23 N4 C24 118.5(2) . . ?
C23 N4 Zn1 129.3(2) . . ?
C24 N4 Zn1 112.20(18) . . ?
C11 N2 C12 117.9(3) . . ?
C11 N2 Zn1 126.8(2) . . ?
C12 N2 Zn1 115.2(2) . . ?
C13 N3 C17 117.2(3) . . ?
C13 N3 Zn1 127.0(2) . . ?
C17 N3 Zn1 115.35(19) . . ?
N3 C17 C16 122.8(3) . . ?
N3 C17 C24 116.9(3) . . ?
C16 C17 C24 120.2(3) . . ?
N4 C24 C20 122.6(3) . . ?
N4 C24 C17 118.6(2) . . ?
C20 C24 C17 118.8(3) . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 C12 118.1(2) . . ?
C4 C5 C12 118.8(3) . . ?
N2 C12 C8 122.2(3) . . ?
N2 C12 C5 117.6(3) . . ?
C8 C12 C5 120.2(3) . . ?
C15 C16 C17 117.6(3) . . ?
C15 C16 C18 123.3(3) . . ?
C17 C16 C18 119.0(3) . . ?
C24 C20 C21 116.6(3) . . ?
C24 C20 C19 119.7(3) . . ?
C21 C20 C19 123.6(3) . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C6 124.1(3) . . ?
C5 C4 C6 119.5(3) . . ?
N4 C23 C22 122.7(3) . . ?
C22 C21 C20 119.7(3) . . ?
C9 C8 C12 117.7(3) . . ?
C9 C8 C7 123.5(3) . . ?
C12 C8 C7 118.8(3) . . ?
C27 C26 C31 118.2(4) . . ?
C27 C26 C25 121.9(3) . . ?
C31 C26 C25 119.9(3) . . ?
N3 C13 C14 123.7(3) . . ?
C21 C22 C23 119.9(3) . . ?
C6 C7 C8 121.0(3) . . ?
N2 C11 C10 123.4(3) . . ?
N1 C1 C2 124.0(3) . . ?
C18 C19 C20 121.3(3) . . ?
O2 C25 O3 122.7(4) . . ?
O2 C25 C26 121.3(3) . . ?
O3 C25 C26 116.1(3) . . ?
C15 C14 C13 119.1(3) . . ?
C10 C9 C8 119.9(3) . . ?
C2 C3 C4 120.2(3) . . ?
C14 C15 C16 119.6(3) . . ?
C7 C6 C4 121.7(3) . . ?
C9 C10 C11 118.8(3) . . ?
C19 C18 C16 120.9(3) . . ?
C30 C31 C26 120.4(4) . . ?
C3 C2 C1 118.6(4) . . ?
C29 C30 C31 120.1(4) . . ?
C28 C27 C26 121.1(4) . . ?
C30 C29 C28 119.3(5) . . ?
C27 C28 C29 120.8(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
Zn1 O1 2.136(2) . ?
Zn1 N2 2.149(2) . ?
Zn1 N3 2.156(2) . ?
Zn1 N4 2.230(2) . ?
Zn1 N1 2.235(2) . ?
Zn1 Cl1 2.3664(8) . ?
N1 C1 1.318(4) . ?
N1 C5 1.350(4) . ?
N4 C23 1.313(4) . ?
N4 C24 1.361(4) . ?
N2 C11 1.323(4) . ?
N2 C12 1.364(3) . ?
N3 C13 1.324(4) . ?
N3 C17 1.362(3) . ?
O3 C25 1.291(4) . ?
O2 C25 1.240(4) . ?
C17 C16 1.398(4) . ?
C17 C24 1.440(4) . ?
C24 C20 1.411(4) . ?
C5 C4 1.418(4) . ?
C5 C12 1.438(4) . ?
C12 C8 1.405(4) . ?
C16 C15 1.395(4) . ?
C16 C18 1.435(4) . ?
C20 C21 1.411(4) . ?
C20 C19 1.419(5) . ?
C4 C3 1.406(5) . ?
C4 C6 1.424(5) . ?
C23 C22 1.396(4) . ?
C21 C22 1.353(5) . ?
C8 C9 1.395(5) . ?
C8 C7 1.448(4) . ?
C26 C27 1.381(5) . ?
C26 C31 1.392(5) . ?
C26 C25 1.472(5) . ?
C13 C14 1.386(4) . ?
C7 C6 1.332(5) . ?
C11 C10 1.394(4) . ?
C1 C2 1.389(4) . ?
C19 C18 1.350(5) . ?
C14 C15 1.362(4) . ?
C9 C10 1.367(4) . ?
C3 C2 1.369(5) . ?
C31 C30 1.385(6) . ?
C30 C29 1.372(6) . ?
C27 C28 1.360(6) . ?
C29 C28 1.376(6) . ?
