#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:50:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231045.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_7231045
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 Zn'
_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                   9.9154(8)
_cell_length_b                   9.9154(8)
_cell_length_c                   21.343(2)
_cell_measurement_reflns_used    6346
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.012
_cell_measurement_theta_min      2.804
_cell_volume                     2098.3(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0166
_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       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12332
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisme
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol/methanol'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.117
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+0.2087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0505
_reflns_number_gt                1778
_reflns_number_total             1870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00839f2.cif
_cod_data_source_block           zns2
_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_database_code               7231045
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 0.34350(2) 0.34350(2) 1.0000 0.03996(10) Uani 1 2 d S
O1 O 0.15546(13) 0.35826(13) 1.02761(6) 0.0493(3) Uani 1 1 d .
N1 N 0.32354(14) 0.48126(14) 0.93227(6) 0.0387(3) Uani 1 1 d .
N2 N 0.54293(16) 0.42743(16) 0.91401(7) 0.0495(4) Uani 1 1 d .
C1 C 0.06748(16) 0.44428(17) 1.00730(8) 0.0387(4) Uani 1 1 d .
C6 C 0.09192(19) 0.53993(19) 0.95833(8) 0.0400(4) Uani 1 1 d .
C5 C -0.0124(2) 0.6278(2) 0.93978(9) 0.0530(5) Uani 1 1 d .
C4 C -0.1366(2) 0.6268(3) 0.96694(10) 0.0601(6) Uani 1 1 d .
C3 C -0.1603(2) 0.5338(2) 1.01424(10) 0.0576(5) Uani 1 1 d .
C2 C -0.0633(2) 0.4453(2) 1.03392(10) 0.0513(5) Uani 1 1 d .
C7 C 0.2158(2) 0.55264(18) 0.92468(8) 0.0414(4) Uani 1 1 d .
C8 C 0.43996(17) 0.50363(19) 0.89529(8) 0.0409(4) Uani 1 1 d .
C9 C 0.6589(2) 0.4409(3) 0.88288(11) 0.0636(6) Uani 1 1 d .
C10 C 0.6780(2) 0.5276(3) 0.83401(11) 0.0700(7) Uani 1 1 d .
C11 C 0.5709(3) 0.6029(3) 0.81511(12) 0.0765(8) Uani 1 1 d .
C12 C 0.4490(2) 0.5914(3) 0.84489(10) 0.0628(6) Uani 1 1 d .
H5 H 0.009(3) 0.686(3) 0.9082(11) 0.080(8) Uiso 1 1 d .
H4 H -0.203(2) 0.691(2) 0.9529(11) 0.070(7) Uiso 1 1 d .
H3 H -0.239(3) 0.532(3) 1.0297(12) 0.082(8) Uiso 1 1 d .
H2 H -0.087(2) 0.374(2) 1.0649(11) 0.072(7) Uiso 1 1 d .
H7 H 0.2177(19) 0.622(2) 0.8948(8) 0.045(5) Uiso 1 1 d .
H9 H 0.729(3) 0.382(3) 0.8976(11) 0.075(8) Uiso 1 1 d .
H10 H 0.762(3) 0.537(2) 0.8149(12) 0.071(7) Uiso 1 1 d .
H12 H 0.380(3) 0.641(3) 0.8336(12) 0.075(7) Uiso 1 1 d .
H11 H 0.581(3) 0.661(3) 0.7848(13) 0.093(9) 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 103.43(8) 7_557 .
O1 Zn1 N1 94.14(5) 7_557 7_557
O1 Zn1 N1 116.09(5) . 7_557
O1 Zn1 N1 116.10(5) 7_557 .
O1 Zn1 N1 94.14(5) . .
N1 Zn1 N1 131.18(8) 7_557 .
C1 O1 Zn1 126.10(11) . .
C7 N1 C8 121.24(15) . .
C7 N1 Zn1 123.16(12) . .
C8 N1 Zn1 115.44(11) . .
C8 N2 C9 117.01(18) . .
O1 C1 C2 119.18(18) . .
O1 C1 C6 124.51(16) . .
C2 C1 C6 116.30(17) . .
C5 C6 C7 115.79(17) . .
C5 C6 C1 119.37(18) . .
C7 C6 C1 124.83(16) . .
C4 C5 C6 122.7(2) . .
C4 C5 H5 122.0(17) . .
C6 C5 H5 115.3(17) . .
C5 C4 C3 117.9(2) . .
C5 C4 H4 118.8(14) . .
C3 C4 H4 123.3(14) . .
C2 C3 C4 122.1(2) . .
C2 C3 H3 121.1(19) . .
C4 C3 H3 116.8(19) . .
C3 C2 C1 121.7(2) . .
C3 C2 H2 119.9(14) . .
C1 C2 H2 118.2(13) . .
N1 C7 C6 126.85(16) . .
N1 C7 H7 118.0(12) . .
C6 C7 H7 115.1(12) . .
N2 C8 C12 122.64(18) . .
N2 C8 N1 111.65(15) . .
C12 C8 N1 125.70(17) . .
N2 C9 C10 124.3(2) . .
N2 C9 H9 113.7(15) . .
C10 C9 H9 122.0(15) . .
C11 C10 C9 117.6(2) . .
C11 C10 H10 121.0(15) . .
C9 C10 H10 121.4(15) . .
C10 C11 C12 120.4(2) . .
C10 C11 H11 120(2) . .
C12 C11 H11 120(2) . .
C11 C12 C8 118.0(2) . .
C11 C12 H12 121.1(17) . .
C8 C12 H12 120.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9609(13) 7_557
Zn1 O1 1.9609(14) .
Zn1 N1 1.9987(14) 7_557
Zn1 N1 1.9987(14) .
O1 C1 1.295(2) .
N1 C7 1.292(2) .
N1 C8 1.416(2) .
N2 C8 1.332(2) .
N2 C9 1.335(3) .
C1 C2 1.416(3) .
C1 C6 1.432(3) .
C6 C5 1.409(3) .
C6 C7 1.428(3) .
C5 C4 1.361(3) .
C5 H5 0.91(2) .
C4 C3 1.387(3) .
C4 H4 0.97(2) .
C3 C2 1.368(3) .
C3 H3 0.85(3) .
C2 H2 1.00(2) .
C7 H7 0.939(19) .
C8 C12 1.387(3) .
C9 C10 1.365(4) .
C9 H9 0.96(3) .
C10 C11 1.360(4) .
C10 H10 0.93(3) .
C11 C12 1.370(3) .
C11 H11 0.87(3) .
C12 H12 0.88(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 -123.97(16) 7_557
N1 Zn1 O1 C1 134.51(14) 7_557
N1 Zn1 O1 C1 -5.89(15) .
O1 Zn1 N1 C7 113.88(14) 7_557
O1 Zn1 N1 C7 6.74(15) .
N1 Zn1 N1 C7 -123.75(14) 7_557
O1 Zn1 N1 C8 -70.68(13) 7_557
O1 Zn1 N1 C8 -177.82(11) .
N1 Zn1 N1 C8 51.69(11) 7_557
Zn1 O1 C1 C2 -177.51(13) .
Zn1 O1 C1 C6 3.3(3) .
O1 C1 C6 C5 179.40(17) .
C2 C1 C6 C5 0.1(3) .
O1 C1 C6 C7 0.8(3) .
C2 C1 C6 C7 -178.47(17) .
C7 C6 C5 C4 179.29(19) .
C1 C6 C5 C4 0.6(3) .
C6 C5 C4 C3 -0.7(3) .
C5 C4 C3 C2 0.2(4) .
C4 C3 C2 C1 0.5(4) .
O1 C1 C2 C3 -179.94(19) .
C6 C1 C2 C3 -0.6(3) .
C8 N1 C7 C6 179.53(16) .
Zn1 N1 C7 C6 -5.3(3) .
C5 C6 C7 N1 -178.18(18) .
C1 C6 C7 N1 0.5(3) .
C9 N2 C8 C12 1.6(3) .
C9 N2 C8 N1 -179.35(17) .
C7 N1 C8 N2 174.77(15) .
Zn1 N1 C8 N2 -0.76(18) .
C7 N1 C8 C12 -6.2(3) .
Zn1 N1 C8 C12 178.26(17) .
C8 N2 C9 C10 0.4(3) .
N2 C9 C10 C11 -1.4(4) .
C9 C10 C11 C12 0.4(4) .
C10 C11 C12 C8 1.5(4) .
N2 C8 C12 C11 -2.5(3) .
N1 C8 C12 C11 178.5(2) .
