#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:24:05 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239343.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_7239343
loop_
_publ_author_name
'Jena, Himanshu Sekhar'
_publ_section_title
;
 Diastereoselective self-assembly of heterochiral Zn(ii) complexes of
 racemic Schiff bases in a chiral self-discriminating process: effect of
 non-covalent interactions on solid state structural self-assembly
;
_journal_issue                   6
_journal_name_full               'RSC Adv.'
_journal_page_first              3028
_journal_paper_doi               10.1039/C3RA45082A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C38 H30 N10 O2 Zn2'
_chemical_formula_sum            'C38 H30 N10 O2 Zn2'
_chemical_formula_weight         788.86
_chemical_name_common            'Complex 2'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3323(3)
_cell_length_b                   9.2491(2)
_cell_length_c                   15.9719(3)
_cell_measurement_reflns_used    7213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.55
_cell_volume                     1766.42(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0029
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4035
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0.0(1)
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0516
_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)+(0.0000P)²+4.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                4034
_reflns_number_total             4035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45082a.txt
_cod_data_source_block           2_Zn-N3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1766.42(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7239343
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.04086(4) 1.00805(6) 0.42551(4) 0.04786(15) Uani 1 1 d .
O1 O -0.0617(2) 0.8869(3) 0.4557(2) 0.0515(7) Uani 1 1 d .
N1 N 0.1715(3) 1.0766(4) 0.4073(3) 0.0540(9) Uani 1 1 d .
N2 N 0.1155(3) 0.8120(4) 0.4314(3) 0.0498(8) Uani 1 1 d .
N3 N -0.0806(4) 1.0951(6) 0.2959(3) 0.0751(14) Uani 1 1 d .
N4 N -0.1757(4) 1.0895(4) 0.2669(3) 0.0563(9) Uani 1 1 d .
N5 N -0.2702(4) 1.0855(6) 0.2337(4) 0.0858(15) Uani 1 1 d .
C1 C 0.1850(5) 1.2097(6) 0.3816(4) 0.0650(13) Uani 1 1 d .
H1 H 0.1330 1.2808 0.3692 0.078 Uiso 1 1 calc R
C2 C 0.2714(5) 1.2447(6) 0.3730(4) 0.0746(16) Uani 1 1 d .
H2 H 0.2789 1.3383 0.3562 0.089 Uiso 1 1 calc R
C3 C 0.3474(5) 1.1399(7) 0.3894(5) 0.0853(19) Uani 1 1 d .
H3 H 0.4086 1.1630 0.3864 0.102 Uiso 1 1 calc R
C4 C 0.3330(4) 1.0010(7) 0.4104(5) 0.0826(18) Uani 1 1 d .
H4 H 0.3832 0.9288 0.4202 0.099 Uiso 1 1 calc R
C5 C 0.2427(4) 0.9700(5) 0.4169(3) 0.0545(11) Uani 1 1 d .
C6 C 0.2200(4) 0.8153(5) 0.4331(3) 0.0504(10) Uani 1 1 d .
H6 H 0.2084 0.7566 0.3771 0.060 Uiso 1 1 calc R
C7 C 0.3193(3) 0.7537(5) 0.5295(4) 0.0514(10) Uani 1 1 d .
C8 C 0.3793(4) 0.6394(6) 0.5212(5) 0.0703(14) Uani 1 1 d .
H8 H 0.3575 0.6029 0.4587 0.084 Uiso 1 1 calc R
C9 C 0.4721(4) 0.5827(6) 0.6090(5) 0.0762(16) Uani 1 1 d .
H9 H 0.5130 0.5075 0.6056 0.091 Uiso 1 1 calc R
C10 C 0.5015(4) 0.6370(6) 0.6976(5) 0.0768(17) Uani 1 1 d .
H10 H 0.5645 0.6008 0.7557 0.092 Uiso 1 1 calc R
C11 C 0.4405(5) 0.7458(6) 0.7051(5) 0.0792(16) Uani 1 1 d .
H11 H 0.4609 0.7797 0.7678 0.095 Uiso 1 1 calc R
C12 C 0.3507(4) 0.8032(5) 0.6205(4) 0.0652(13) Uani 1 1 d .
H12 H 0.3105 0.8775 0.6257 0.078 Uiso 1 1 calc R
C13 C 0.0658(4) 0.6883(5) 0.4104(3) 0.0519(10) Uani 1 1 d .
H13 H 0.1010 0.6115 0.4008 0.062 Uiso 1 1 calc R
C14 C -0.0378(3) 0.6571(5) 0.4001(3) 0.0481(9) Uani 1 1 d .
C15 C -0.0799(4) 0.5176(5) 0.3659(4) 0.0610(12) Uani 1 1 d .
H15 H -0.0392 0.4537 0.3529 0.073 Uiso 1 1 calc R
C16 C -0.1792(5) 0.4724(6) 0.3508(4) 0.0713(15) Uani 1 1 d .
H16 H -0.2047 0.3786 0.3297 0.086 Uiso 1 1 calc R
C17 C -0.2401(4) 0.5687(6) 0.3677(4) 0.0652(13) Uani 1 1 d .
H17 H -0.3086 0.5403 0.3557 0.078 Uiso 1 1 calc R
C18 C -0.2015(4) 0.7068(5) 0.4020(3) 0.0573(11) Uani 1 1 d .
H18 H -0.2445 0.7695 0.4128 0.069 Uiso 1 1 calc R
C19 C -0.0990(3) 0.7546(5) 0.4208(3) 0.0470(9) 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'
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
N3 Zn1 O1 112.07(18) . 3_576
N3 Zn1 N2 122.08(19) . .
O1 Zn1 N2 125.12(14) 3_576 .
N3 Zn1 O1 97.58(15) . .
O1 Zn1 O1 78.44(12) 3_576 .
N2 Zn1 O1 86.11(13) . .
N3 Zn1 N1 93.88(16) . .
O1 Zn1 N1 107.46(13) 3_576 .
N2 Zn1 N1 78.37(14) . .
O1 Zn1 N1 164.03(14) . .
C19 O1 Zn1 131.3(3) . 3_576
C19 O1 Zn1 124.4(3) . .
Zn1 O1 Zn1 101.56(12) 3_576 .
C1 N1 C5 118.1(4) . .
C1 N1 Zn1 126.6(3) . .
C5 N1 Zn1 115.2(3) . .
C13 N2 C6 115.4(4) . .
C13 N2 Zn1 124.4(3) . .
C6 N2 Zn1 118.1(3) . .
N4 N3 Zn1 123.4(3) . .
N5 N4 N3 176.6(5) . .
N1 C1 C2 122.8(5) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.0(5) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 119.9(5) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 119.0(6) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 120.9(5) . .
N1 C5 C6 118.8(4) . .
C4 C5 C6 120.3(5) . .
N2 C6 C7 112.6(4) . .
N2 C6 C5 109.0(4) . .
C7 C6 C5 110.9(4) . .
N2 C6 H6 108.1 . .
C7 C6 H6 108.1 . .
C5 C6 H6 108.1 . .
C12 C7 C8 119.9(5) . .
C12 C7 C6 122.4(4) . .
C8 C7 C6 117.6(5) . .
C9 C8 C7 118.5(6) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C10 C9 C8 119.6(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.5(5) . .
C9 C10 H10 119.3 . .
C11 C10 H10 119.3 . .
C12 C11 C10 119.8(6) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C7 C12 C11 120.7(5) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N2 C13 C14 126.6(4) . .
N2 C13 H13 116.7 . .
C14 C13 H13 116.7 . .
C15 C14 C19 119.3(4) . .
C15 C14 C13 115.2(4) . .
C19 C14 C13 125.6(4) . .
C16 C15 C14 122.0(5) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 118.6(5) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C18 C17 C16 121.3(5) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C17 C18 C19 121.4(5) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
O1 C19 C18 120.9(4) . .
O1 C19 C14 121.7(4) . .
C18 C19 C14 117.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 1.997(4) .
Zn1 O1 2.002(3) 3_576
Zn1 N2 2.081(4) .
Zn1 O1 2.105(3) .
Zn1 N1 2.143(4) .
O1 C19 1.328(5) .
O1 Zn1 2.002(3) 3_576
N1 C1 1.345(6) .
N1 C5 1.365(6) .
N2 C13 1.290(5) .
N2 C6 1.483(5) .
N3 N4 1.174(5) .
N4 N5 1.151(6) .
C1 C2 1.359(7) .
C1 H1 0.9300 .
C2 C3 1.370(8) .
C2 H2 0.9300 .
C3 C4 1.372(8) .
C3 H3 0.9300 .
C4 C5 1.385(6) .
C4 H4 0.9300 .
C5 C6 1.521(6) .
C6 C7 1.518(6) .
C6 H6 0.9800 .
C7 C12 1.343(7) .
C7 C8 1.414(7) .
C8 C9 1.398(8) .
C8 H8 0.9300 .
C9 C10 1.332(8) .
C9 H9 0.9300 .
C10 C11 1.380(8) .
C10 H10 0.9300 .
C11 C12 1.359(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.432(6) .
C13 H13 0.9300 .
C14 C15 1.401(6) .
C14 C19 1.418(6) .
C15 C16 1.371(7) .
C15 H15 0.9300 .
C16 C17 1.373(7) .
C16 H16 0.9300 .
C17 C18 1.380(7) .
C17 H17 0.9300 .
C18 C19 1.398(6) .
C18 H18 0.9300 .
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_4
N3 Zn1 O1 C19 86.0(3) . .
O1 Zn1 O1 C19 -162.9(4) 3_576 .
N2 Zn1 O1 C19 -35.8(3) . .
N1 Zn1 O1 C19 -49.4(6) . .
N3 Zn1 O1 Zn1 -111.08(19) . 3_576
O1 Zn1 O1 Zn1 0.0 3_576 3_576
N2 Zn1 O1 Zn1 127.05(15) . 3_576
N1 Zn1 O1 Zn1 113.5(5) . 3_576
N3 Zn1 N1 C1 48.1(4) . .
O1 Zn1 N1 C1 -66.5(4) 3_576 .
N2 Zn1 N1 C1 170.0(4) . .
O1 Zn1 N1 C1 -176.1(4) . .
N3 Zn1 N1 C5 -127.5(4) . .
O1 Zn1 N1 C5 117.9(3) 3_576 .
N2 Zn1 N1 C5 -5.5(3) . .
O1 Zn1 N1 C5 8.3(7) . .
N3 Zn1 N2 C13 -68.8(4) . .
O1 Zn1 N2 C13 100.7(4) 3_576 .
O1 Zn1 N2 C13 27.8(4) . .
N1 Zn1 N2 C13 -156.0(4) . .
N3 Zn1 N2 C6 94.2(3) . .
O1 Zn1 N2 C6 -96.3(3) 3_576 .
O1 Zn1 N2 C6 -169.3(3) . .
N1 Zn1 N2 C6 6.9(3) . .
O1 Zn1 N3 N4 -69.0(5) 3_576 .
N2 Zn1 N3 N4 101.7(5) . .
O1 Zn1 N3 N4 11.5(5) . .
N1 Zn1 N3 N4 -179.6(5) . .
C5 N1 C1 C2 -5.5(8) . .
Zn1 N1 C1 C2 179.1(4) . .
N1 C1 C2 C3 1.1(9) . .
C1 C2 C3 C4 2.5(10) . .
C2 C3 C4 C5 -1.5(10) . .
C1 N1 C5 C4 6.4(7) . .
Zn1 N1 C5 C4 -177.7(4) . .
C1 N1 C5 C6 -172.5(4) . .
Zn1 N1 C5 C6 3.5(5) . .
C3 C4 C5 N1 -3.0(9) . .
C3 C4 C5 C6 175.9(5) . .
C13 N2 C6 C7 -79.0(5) . .
Zn1 N2 C6 C7 116.5(3) . .
C13 N2 C6 C5 157.5(4) . .
Zn1 N2 C6 C5 -6.9(5) . .
N1 C5 C6 N2 2.0(6) . .
C4 C5 C6 N2 -176.8(5) . .
N1 C5 C6 C7 -122.4(4) . .
C4 C5 C6 C7 58.7(6) . .
N2 C6 C7 C12 -55.0(6) . .
C5 C6 C7 C12 67.4(6) . .
N2 C6 C7 C8 124.6(4) . .
C5 C6 C7 C8 -113.0(5) . .
C12 C7 C8 C9 -1.3(7) . .
C6 C7 C8 C9 179.0(4) . .
C7 C8 C9 C10 0.0(8) . .
C8 C9 C10 C11 1.8(9) . .
C9 C10 C11 C12 -2.4(9) . .
C8 C7 C12 C11 0.8(8) . .
C6 C7 C12 C11 -179.6(5) . .
C10 C11 C12 C7 1.0(8) . .
C6 N2 C13 C14 -177.5(4) . .
Zn1 N2 C13 C14 -14.1(7) . .
N2 C13 C14 C15 173.2(5) . .
N2 C13 C14 C19 -6.3(8) . .
C19 C14 C15 C16 0.6(7) . .
C13 C14 C15 C16 -179.0(5) . .
C14 C15 C16 C17 1.6(8) . .
C15 C16 C17 C18 -2.0(8) . .
C16 C17 C18 C19 0.1(8) . .
Zn1 O1 C19 C18 52.7(6) 3_576 .
Zn1 O1 C19 C18 -149.8(3) . .
Zn1 O1 C19 C14 -128.1(4) 3_576 .
Zn1 O1 C19 C14 29.4(5) . .
C17 C18 C19 O1 -178.7(4) . .
C17 C18 C19 C14 2.0(7) . .
C15 C14 C19 O1 178.4(4) . .
C13 C14 C19 O1 -2.1(7) . .
C15 C14 C19 C18 -2.3(6) . .
C13 C14 C19 C18 177.1(4) . .
