#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:50:48 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228948 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231052.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_7231052
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
; 
Δ-bis[N-2-(pyridyl)salicylaldiminato-κ²N,O]zinc(II) 
;
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 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                   9.8329(12)
_cell_length_b                   9.8329(12)
_cell_length_c                   21.061(2)
_cell_measurement_reflns_used    4437
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.29
_cell_volume                     2036.3(4)
_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      95(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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7224
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.8599
_exptl_absorpt_correction_T_min  0.7402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.500
_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          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.008(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0235
_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)+(0.0310P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                2188
_reflns_number_total             2344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00839f2.cif
_cod_data_source_block           p41212_CCDC1
_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(1)2(1)2
_cod_database_code               7231052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-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 0.655569(19) 0.655569(19) 0.0000 0.01387(8) Uani 1 2 d S
O1 O 0.84549(13) 0.64245(12) -0.02737(5) 0.0171(3) Uani 1 1 d .
N1 N 0.67542(14) 0.51786(14) 0.06894(6) 0.0142(3) Uani 1 1 d .
N2 N 0.45364(15) 0.57281(14) 0.08636(6) 0.0170(3) Uani 1 1 d .
C1 C 0.93439(16) 0.55495(16) -0.00677(8) 0.0140(3) Uani 1 1 d .
C2 C 1.06690(19) 0.5534(2) -0.03407(8) 0.0182(4) Uani 1 1 d .
C3 C 1.1649(2) 0.46373(19) -0.01405(7) 0.0200(4) Uani 1 1 d .
C4 C 1.1398(2) 0.3697(2) 0.03448(8) 0.0214(4) Uani 1 1 d .
C5 C 1.01429(19) 0.36912(18) 0.06214(8) 0.0191(4) Uani 1 1 d .
C6 C 0.90942(18) 0.45837(19) 0.04292(7) 0.0148(4) Uani 1 1 d .
C7 C 0.78352(19) 0.44550(18) 0.07688(8) 0.0165(4) Uani 1 1 d .
C8 C 0.55737(17) 0.49551(18) 0.10616(7) 0.0149(4) Uani 1 1 d .
C9 C 0.3356(2) 0.5596(2) 0.11723(8) 0.0226(4) Uani 1 1 d .
C10 C 0.3156(2) 0.4716(2) 0.16737(9) 0.0237(4) Uani 1 1 d .
C11 C 0.4240(2) 0.3951(2) 0.18778(9) 0.0258(5) Uani 1 1 d .
C12 C 0.5479(2) 0.4072(2) 0.15779(9) 0.0227(4) Uani 1 1 d .
H2 H 1.091(2) 0.619(2) -0.0644(10) 0.024(5) Uiso 1 1 d .
H3 H 1.247(2) 0.466(2) -0.0313(10) 0.030(6) Uiso 1 1 d .
H4 H 1.2054(19) 0.3107(19) 0.0491(8) 0.015(5) Uiso 1 1 d .
H5 H 0.992(2) 0.308(2) 0.0932(9) 0.029(6) Uiso 1 1 d .
H7 H 0.781(2) 0.373(2) 0.1059(9) 0.025(5) Uiso 1 1 d .
H9 H 0.258(2) 0.621(2) 0.1018(9) 0.034(6) Uiso 1 1 d .
H10 H 0.231(2) 0.462(2) 0.1842(9) 0.020(5) Uiso 1 1 d .
H11 H 0.414(2) 0.338(2) 0.2218(10) 0.041(7) Uiso 1 1 d .
H12 H 0.623(2) 0.355(2) 0.1712(10) 0.029(6) 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 102.25(7) . 7
O1 Zn1 N1 94.37(5) . .
O1 Zn1 N1 116.07(5) 7 .
O1 Zn1 N1 116.07(5) . 7
O1 Zn1 N1 94.37(5) 7 7
N1 Zn1 N1 131.49(8) . 7
C1 O1 Zn1 125.88(11) . .
C7 N1 C8 121.16(14) . .
C7 N1 Zn1 123.32(12) . .
C8 N1 Zn1 115.31(11) . .
C9 N2 C8 117.06(15) . .
O1 C1 C2 119.17(16) . .
O1 C1 C6 124.48(15) . .
C2 C1 C6 116.35(16) . .
C3 C2 C1 121.69(18) . .
C3 C2 H2 118.2(12) . .
C1 C2 H2 119.9(12) . .
C2 C3 C4 121.68(18) . .
C2 C3 H3 119.8(14) . .
C4 C3 H3 118.5(14) . .
C5 C4 C3 118.24(18) . .
C5 C4 H4 119.2(11) . .
C3 C4 H4 122.5(12) . .
C4 C5 C6 122.35(17) . .
C4 C5 H5 121.6(14) . .
C6 C5 H5 116.0(14) . .
C5 C6 C1 119.68(16) . .
C5 C6 C7 115.58(16) . .
C1 C6 C7 124.72(16) . .
N1 C7 C6 126.69(16) . .
N1 C7 H7 119.0(13) . .
C6 C7 H7 114.2(13) . .
N2 C8 C12 123.07(16) . .
N2 C8 N1 111.32(14) . .
C12 C8 N1 125.60(16) . .
N2 C9 C10 123.87(18) . .
N2 C9 H9 115.8(12) . .
C10 C9 H9 120.4(12) . .
C11 C10 C9 118.18(18) . .
C11 C10 H10 121.9(13) . .
C9 C10 H10 119.8(13) . .
C10 C11 C12 119.70(17) . .
C10 C11 H11 120.0(15) . .
C12 C11 H11 120.2(15) . .
C11 C12 C8 118.05(18) . .
C11 C12 H12 120.4(13) . .
C8 C12 H12 121.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9586(13) .
Zn1 O1 1.9586(13) 7
Zn1 N1 1.9950(14) .
Zn1 N1 1.9950(14) 7
O1 C1 1.3010(19) .
N1 C7 1.290(2) .
N1 C8 1.418(2) .
N2 C9 1.337(2) .
N2 C8 1.339(2) .
C1 C2 1.424(2) .
C1 C6 1.434(2) .
C2 C3 1.372(3) .
C2 H2 0.94(2) .
C3 C4 1.400(3) .
C3 H3 0.89(2) .
C4 C5 1.365(3) .
C4 H4 0.920(19) .
C5 C6 1.413(2) .
C5 H5 0.92(2) .
C6 C7 1.435(2) .
C7 H7 0.94(2) .
C8 C12 1.395(2) .
C9 C10 1.379(3) .
C9 H9 1.03(2) .
C10 C11 1.374(3) .
C10 H10 0.91(2) .
C11 C12 1.377(3) .
C11 H11 0.92(2) .
C12 H12 0.94(2) .
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 124.84(14) 7
N1 Zn1 O1 C1 6.96(13) .
N1 Zn1 O1 C1 -134.03(12) 7
O1 Zn1 N1 C7 -7.69(14) .
O1 Zn1 N1 C7 -113.61(13) 7
N1 Zn1 N1 C7 123.30(14) 7
O1 Zn1 N1 C8 177.49(11) .
O1 Zn1 N1 C8 71.57(12) 7
N1 Zn1 N1 C8 -51.51(10) 7
Zn1 O1 C1 C2 176.42(11) .
Zn1 O1 C1 C6 -4.2(2) .
O1 C1 C2 C3 179.73(16) .
C6 C1 C2 C3 0.3(3) .
C1 C2 C3 C4 -0.3(3) .
C2 C3 C4 C5 -0.3(3) .
C3 C4 C5 C6 0.8(3) .
C4 C5 C6 C1 -0.9(3) .
C4 C5 C6 C7 -179.74(16) .
O1 C1 C6 C5 -179.12(15) .
C2 C1 C6 C5 0.2(3) .
O1 C1 C6 C7 -0.3(3) .
C2 C1 C6 C7 179.02(15) .
C8 N1 C7 C6 -179.45(15) .
Zn1 N1 C7 C6 6.0(2) .
C5 C6 C7 N1 178.03(17) .
C1 C6 C7 N1 -0.8(3) .
C9 N2 C8 C12 -2.0(3) .
C9 N2 C8 N1 179.12(14) .
C7 N1 C8 N2 -174.34(15) .
Zn1 N1 C8 N2 0.60(17) .
C7 N1 C8 C12 6.8(3) .
Zn1 N1 C8 C12 -178.21(14) .
C8 N2 C9 C10 -0.2(3) .
N2 C9 C10 C11 1.5(3) .
C9 C10 C11 C12 -0.5(3) .
C10 C11 C12 C8 -1.6(3) .
N2 C8 C12 C11 3.0(3) .
N1 C8 C12 C11 -178.36(17) .
