#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:50:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231047.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_7231047
loop_
_publ_author_name
'Enamullah, Mohammed'
'Vasylyeva, Vera'
'Quddus, Mohammad Abdul'
'Islam, Mohammad Khairul'
'Höfert, Simon-Patrick'
'Janiak, Christoph'
_publ_section_title
;
 Spontaneous resolution of a Δ/Λ-chiral-at-metal pseudo-tetrahedral
 Schiff-base zinc complex to a racemic conglomerate with C--H⋯O
 organized 41- and 43-helices
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4724
_journal_paper_doi               10.1039/C8CE00839F
_journal_volume                  20
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H18 N4 O2 Zn1'
_chemical_formula_sum            'C24 H18 N4 O2 Zn'
_chemical_formula_weight         459.81
_chemical_name_systematic
; 
Λ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-20 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9041(3)
_cell_length_b                   9.9041(3)
_cell_length_c                   21.3545(7)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      65.89
_cell_measurement_theta_min      4.14
_cell_volume                     2094.69(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21092
_diffrn_reflns_theta_full        65.89
_diffrn_reflns_theta_max         65.89
_diffrn_reflns_theta_min         4.92
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.6048
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol/methanol'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0197
_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)+(0.0279P)²+0.2658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1815
_reflns_number_total             1816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00839f2.cif
_cod_data_source_block           zns2-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231045--7231052.cif.
;
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_original_formula_sum        'C24 H18 N4 O2 Zn1'
_cod_database_code               7231047
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -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
Zn1 Zn 0.343510(19) 0.343510(19) 0.5000 0.04023(10) Uani 1 2 d S
O1 O 0.35826(11) 0.15541(12) 0.47240(5) 0.0490(3) Uani 1 1 d .
C1 C 0.44435(15) 0.06756(14) 0.49280(7) 0.0389(3) Uani 1 1 d .
N1 N 0.48146(12) 0.32365(12) 0.56787(5) 0.0389(3) Uani 1 1 d .
N2 N 0.42692(14) 0.54252(14) 0.58594(6) 0.0500(3) Uani 1 1 d .
C7 C 0.55262(16) 0.21579(17) 0.57535(7) 0.0419(3) Uani 1 1 d .
C6 C 0.53977(16) 0.09241(16) 0.54157(6) 0.0407(3) Uani 1 1 d .
C2 C 0.4454(2) -0.06310(17) 0.46599(8) 0.0511(4) Uani 1 1 d .
C3 C 0.5341(2) -0.16071(19) 0.48579(8) 0.0582(4) Uani 1 1 d .
C4 C 0.6262(2) -0.1365(2) 0.53314(9) 0.0598(5) Uani 1 1 d .
C5 C 0.62771(18) -0.01280(19) 0.56031(8) 0.0521(4) Uani 1 1 d .
C8 C 0.50353(16) 0.43977(15) 0.60482(7) 0.0411(3) Uani 1 1 d .
C9 C 0.4407(2) 0.6595(2) 0.61688(10) 0.0633(5) Uani 1 1 d .
C10 C 0.5277(3) 0.6779(2) 0.66592(10) 0.0696(6) Uani 1 1 d .
C11 C 0.6038(3) 0.5709(2) 0.68508(10) 0.0757(7) Uani 1 1 d .
C12 C 0.5914(2) 0.4490(2) 0.65502(9) 0.0628(5) Uani 1 1 d .
H2 H 0.372(2) -0.085(2) 0.4340(10) 0.065(6) Uiso 1 1 d .
H3 H 0.531(3) -0.241(3) 0.4682(11) 0.085(8) Uiso 1 1 d .
H4 H 0.692(2) -0.204(2) 0.5451(10) 0.070(7) Uiso 1 1 d .
H5 H 0.687(2) 0.012(2) 0.5913(10) 0.074(7) Uiso 1 1 d .
H7 H 0.6244(19) 0.2214(18) 0.6055(8) 0.049(5) Uiso 1 1 d .
H12 H 0.634(3) 0.380(3) 0.6687(11) 0.085(8) Uiso 1 1 d .
H11 H 0.667(3) 0.585(3) 0.7154(13) 0.108(10) Uiso 1 1 d .
H10 H 0.535(2) 0.758(2) 0.6851(10) 0.063(6) Uiso 1 1 d .
H9 H 0.382(3) 0.735(3) 0.5996(10) 0.084(7) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O1 Zn1 O1 103.43(7) 7_556 .
O1 Zn1 N1 94.21(5) 7_556 7_556
O1 Zn1 N1 116.01(5) . 7_556
O1 Zn1 N1 116.01(5) 7_556 .
O1 Zn1 N1 94.21(5) . .
N1 Zn1 N1 131.19(7) 7_556 .
C1 O1 Zn1 125.96(10) . .
O1 C1 C2 118.91(15) . .
O1 C1 C6 124.47(13) . .
C2 C1 C6 116.62(14) . .
C7 N1 C8 121.40(12) . .
C7 N1 Zn1 122.96(10) . .
C8 N1 Zn1 115.49(10) . .
C8 N2 C9 116.93(16) . .
N1 C7 C6 126.79(14) . .
N1 C7 H7 116.1(11) . .
C6 C7 H7 117.1(11) . .
C5 C6 C7 115.66(14) . .
C5 C6 C1 119.12(15) . .
C7 C6 C1 125.20(14) . .
C3 C2 C1 121.60(18) . .
C3 C2 H2 120.9(12) . .
C1 C2 H2 117.3(11) . .
C2 C3 C4 121.67(18) . .
C2 C3 H3 119.2(17) . .
C4 C3 H3 119.2(17) . .
C5 C4 C3 118.50(17) . .
C5 C4 H4 120.4(13) . .
C3 C4 H4 121.0(13) . .
C4 C5 C6 122.50(17) . .
C4 C5 H5 123.8(15) . .
C6 C5 H5 113.7(15) . .
N2 C8 C12 122.83(15) . .
N2 C8 N1 111.41(13) . .
C12 C8 N1 125.75(15) . .
N2 C9 C10 123.83(19) . .
N2 C9 H9 113.5(14) . .
C10 C9 H9 122.6(14) . .
C11 C10 C9 118.29(19) . .
C11 C10 H10 120.3(14) . .
C9 C10 H10 121.4(14) . .
C10 C11 C12 119.6(2) . .
C10 C11 H11 118.3(19) . .
C12 C11 H11 121.8(19) . .
C11 C12 C8 118.5(2) . .
C11 C12 H12 119.9(18) . .
C8 C12 H12 121.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9594(12) 7_556
Zn1 O1 1.9595(12) .
Zn1 N1 2.0015(12) 7_556
Zn1 N1 2.0016(12) .
O1 C1 1.2938(18) .
C1 C2 1.415(2) .
C1 C6 1.428(2) .
N1 C7 1.290(2) .
N1 C8 1.4117(19) .
N2 C8 1.332(2) .
N2 C9 1.341(2) .
C7 C6 1.425(2) .
C7 H7 0.961(18) .
C6 C5 1.416(2) .
C2 C3 1.373(3) .
C2 H2 1.02(2) .
C3 C4 1.383(3) .
C3 H3 0.88(3) .
C4 C5 1.356(3) .
C4 H4 0.97(2) .
C5 H5 0.92(2) .
C8 C12 1.384(2) .
C9 C10 1.368(3) .
C9 H9 1.02(3) .
C10 C11 1.363(3) .
C10 H10 0.89(2) .
C11 C12 1.373(3) .
C11 H11 0.91(3) .
C12 H12 0.85(3) .
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
O1 Zn1 O1 C1 -123.90(14) 7_556
N1 Zn1 O1 C1 134.53(12) 7_556
N1 Zn1 O1 C1 -5.89(13) .
Zn1 O1 C1 C2 -177.34(11) .
Zn1 O1 C1 C6 3.1(2) .
O1 Zn1 N1 C7 113.89(12) 7_556
O1 Zn1 N1 C7 6.74(13) .
N1 Zn1 N1 C7 -123.72(13) 7_556
O1 Zn1 N1 C8 -70.53(11) 7_556
O1 Zn1 N1 C8 -177.69(10) .
N1 Zn1 N1 C8 51.85(9) 7_556
C8 N1 C7 C6 179.54(14) .
Zn1 N1 C7 C6 -5.1(2) .
N1 C7 C6 C5 -177.97(15) .
N1 C7 C6 C1 0.2(3) .
O1 C1 C6 C5 179.18(15) .
C2 C1 C6 C5 -0.4(2) .
O1 C1 C6 C7 1.1(3) .
C2 C1 C6 C7 -178.47(14) .
O1 C1 C2 C3 -179.80(16) .
C6 C1 C2 C3 -0.2(3) .
C1 C2 C3 C4 0.4(3) .
C2 C3 C4 C5 0.1(3) .
C3 C4 C5 C6 -0.7(3) .
C7 C6 C5 C4 179.14(16) .
C1 C6 C5 C4 0.9(3) .
C9 N2 C8 C12 1.8(3) .
C9 N2 C8 N1 -178.87(14) .
C7 N1 C8 N2 174.87(14) .
Zn1 N1 C8 N2 -0.78(16) .
C7 N1 C8 C12 -5.8(2) .
Zn1 N1 C8 C12 178.51(15) .
C8 N2 C9 C10 -0.1(3) .
N2 C9 C10 C11 -0.8(3) .
C9 C10 C11 C12 0.1(4) .
C10 C11 C12 C8 1.5(4) .
N2 C8 C12 C11 -2.5(3) .
N1 C8 C12 C11 178.25(19) .
