#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:24:05 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239345.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_7239345
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         'C46 H34 N6 O8 Zn2'
_chemical_formula_sum            'C46 H34 N6 O8 Zn2'
_chemical_formula_weight         929.57
_chemical_name_common            'Complex 4'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.515(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.625(3)
_cell_length_b                   8.3854(8)
_cell_length_c                   22.904(3)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.21
_cell_measurement_theta_min      2.01
_cell_volume                     3953.6(9)
_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 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0.0(1)
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                2082
_reflns_number_total             4120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45082a.txt
_cod_data_source_block           4_Zn-NO3
_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        3953.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 1.03717(2) 0.65125(6) 1.03431(2) 0.04596(18) Uani 1 1 d .
C23 C 0.89216(17) 0.6552(5) 0.95844(17) 0.0409(10) Uani 1 1 d .
C5 C 1.12912(17) 0.8431(5) 1.00634(16) 0.0387(10) Uani 1 1 d .
C13 C 0.95336(17) 0.8283(4) 0.91455(16) 0.0401(10) Uani 1 1 d .
H13 H 0.9496 0.8943 0.8806 0.048 Uiso 1 1 calc R
C15 C 0.83241(17) 0.8326(4) 0.86722(15) 0.0363(9) Uani 1 1 d .
C7 C 1.07096(16) 0.8285(5) 0.88670(17) 0.0404(10) Uani 1 1 d .
C14 C 0.89390(17) 0.7695(4) 0.91494(16) 0.0347(9) Uani 1 1 d .
C6 C 1.06558(16) 0.8779(5) 0.94787(16) 0.0405(10) Uani 1 1 d .
H6 H 1.0580 0.9933 0.9460 0.049 Uiso 1 1 calc R
C12 C 1.07134(17) 0.6695(5) 0.87147(18) 0.0485(11) Uani 1 1 d .
H12 H 1.0677 0.5916 0.8987 0.058 Uiso 1 1 calc R
C20 C 0.77342(18) 0.7832(5) 0.86935(18) 0.0443(11) Uani 1 1 d .
C19 C 0.71292(19) 0.8366(5) 0.82117(19) 0.0545(12) Uani 1 1 d .
H19 H 0.6743 0.8042 0.8228 0.065 Uiso 1 1 calc R
C16 C 0.82802(18) 0.9361(5) 0.81740(17) 0.0497(11) Uani 1 1 d .
H16 H 0.8658 0.9739 0.8154 0.060 Uiso 1 1 calc R
C22 C 0.83265(19) 0.6206(5) 0.96207(19) 0.0553(12) Uani 1 1 d .
H22 H 0.8324 0.5546 0.9946 0.066 Uiso 1 1 calc R
C17 C 0.7678(2) 0.9829(5) 0.77100(18) 0.0580(13) Uani 1 1 d .
H17 H 0.7659 1.0490 0.7377 0.070 Uiso 1 1 calc R
C1 C 1.1835(2) 0.7198(5) 1.10400(18) 0.0578(13) Uani 1 1 d .
H1 H 1.1821 0.6551 1.1364 0.069 Uiso 1 1 calc R
C18 C 0.7109(2) 0.9327(5) 0.77360(19) 0.0575(13) Uani 1 1 d .
H18 H 0.6711 0.9656 0.7423 0.069 Uiso 1 1 calc R
C4 C 1.18708(19) 0.9061(6) 1.00960(19) 0.0582(13) Uani 1 1 d .
H4 H 1.1880 0.9703 0.9769 0.070 Uiso 1 1 calc R
C21 C 0.77534(18) 0.6824(5) 0.9185(2) 0.0564(13) Uani 1 1 d .
H21 H 0.7368 0.6566 0.9217 0.068 Uiso 1 1 calc R
C11 C 1.07712(18) 0.6252(6) 0.8154(2) 0.0609(13) Uani 1 1 d .
H11 H 1.0769 0.5180 0.8048 0.073 Uiso 1 1 calc R
C2 C 1.24209(19) 0.7778(5) 1.11030(19) 0.0553(13) Uani 1 1 d .
H2 H 1.2798 0.7537 1.1463 0.066 Uiso 1 1 calc R
C10 C 1.0832(2) 0.7414(8) 0.7755(2) 0.0702(16) Uani 1 1 d .
H10 H 1.0874 0.7123 0.7383 0.084 Uiso 1 1 calc R
C3 C 1.24407(19) 0.8707(6) 1.0633(2) 0.0652(14) Uani 1 1 d .
H3 H 1.2836 0.9114 1.0666 0.078 Uiso 1 1 calc R
C8 C 1.07623(18) 0.9436(6) 0.84570(19) 0.0567(13) Uani 1 1 d .
H8 H 1.0752 1.0511 0.8552 0.068 Uiso 1 1 calc R
C9 C 1.0830(2) 0.8993(7) 0.7906(2) 0.0718(15) Uani 1 1 d .
H9 H 1.0875 0.9770 0.7638 0.086 Uiso 1 1 calc R
N1 N 1.12707(14) 0.7520(4) 1.05265(14) 0.0455(9) Uani 1 1 d .
N2 N 1.01132(14) 0.7988(4) 0.95647(13) 0.0377(8) Uani 1 1 d .
N3 N 1.04537(17) 0.6901(5) 1.15055(17) 0.0589(11) Uani 1 1 d .
O1 O 0.94437(11) 0.5732(3) 0.99744(11) 0.0427(7) Uani 1 1 d .
O2 O 1.06327(13) 0.5638(4) 1.13173(13) 0.0580(8) Uani 1 1 d .
O3 O 1.02338(14) 0.8002(4) 1.10985(13) 0.0681(9) Uani 1 1 d .
O4 O 1.05066(17) 0.7037(4) 1.20523(14) 0.0892(12) 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
O1 Zn1 N2 87.70(10) . .
O1 Zn1 N1 167.65(11) . .
N2 Zn1 N1 80.33(12) . .
O1 Zn1 O1 83.55(10) . 5_767
N2 Zn1 O1 105.29(11) . 5_767
N1 Zn1 O1 96.58(11) . 5_767
O1 Zn1 O2 96.42(10) . .
N2 Zn1 O2 162.07(12) . .
N1 Zn1 O2 95.91(11) . .
O1 Zn1 O2 92.52(11) 5_767 .
O1 Zn1 O3 92.82(11) . .
N2 Zn1 O3 104.64(12) . .
N1 Zn1 O3 93.16(12) . .
O1 Zn1 O3 149.66(10) 5_767 .
O2 Zn1 O3 57.84(11) . .
O1 Zn1 Zn1 43.03(7) . 5_767
N2 Zn1 Zn1 98.91(8) . 5_767
N1 Zn1 Zn1 135.85(9) . 5_767
O1 Zn1 Zn1 40.52(6) 5_767 5_767
O2 Zn1 Zn1 95.93(8) . 5_767
O3 Zn1 Zn1 128.67(8) . 5_767
O1 C23 C14 123.4(3) . .
O1 C23 C22 117.0(4) . .
C14 C23 C22 119.5(3) . .
N1 C5 C4 121.6(3) . .
N1 C5 C6 118.6(3) . .
C4 C5 C6 119.9(4) . .
N2 C13 C14 126.6(3) . .
C16 C15 C20 117.3(3) . .
C16 C15 C14 123.7(4) . .
C20 C15 C14 119.0(3) . .
C12 C7 C8 119.4(4) . .
C12 C7 C6 120.7(4) . .
C8 C7 C6 119.9(4) . .
C23 C14 C13 123.0(3) . .
C23 C14 C15 118.8(3) . .
C13 C14 C15 118.3(3) . .
N2 C6 C7 113.0(3) . .
N2 C6 C5 109.1(3) . .
C7 C6 C5 110.5(3) . .
C7 C12 C11 120.2(4) . .
C21 C20 C15 119.4(3) . .
C21 C20 C19 120.9(4) . .
C15 C20 C19 119.7(4) . .
C18 C19 C20 121.0(4) . .
C17 C16 C15 120.7(4) . .
C21 C22 C23 121.1(4) . .
C18 C17 C16 121.1(4) . .
N1 C1 C2 123.0(4) . .
C19 C18 C17 120.1(4) . .
C5 C4 C3 118.2(4) . .
C22 C21 C20 121.4(4) . .
C10 C11 C12 119.6(5) . .
C3 C2 C1 118.4(4) . .
C9 C10 C11 120.3(5) . .
C2 C3 C4 120.2(4) . .
C9 C8 C7 120.3(5) . .
C10 C9 C8 120.2(5) . .
C5 N1 C1 118.5(4) . .
C5 N1 Zn1 115.4(2) . .
C1 N1 Zn1 125.7(3) . .
C13 N2 C6 117.4(3) . .
C13 N2 Zn1 126.9(3) . .
C6 N2 Zn1 115.7(2) . .
O4 N3 O3 122.3(4) . .
O4 N3 O2 121.3(4) . .
O3 N3 O2 116.3(4) . .
C23 O1 Zn1 126.1(2) . .
C23 O1 Zn1 118.2(2) . 5_767
Zn1 O1 Zn1 96.45(10) . 5_767
N3 O2 Zn1 94.4(2) . .
N3 O3 Zn1 91.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.019(2) .
Zn1 N2 2.046(3) .
Zn1 N1 2.078(3) .
Zn1 O1 2.121(3) 5_767
Zn1 O2 2.184(3) .
Zn1 O3 2.258(3) .
Zn1 Zn1 3.0885(10) 5_767
C23 O1 1.338(4) .
C23 C14 1.395(5) .
C23 C22 1.413(5) .
C5 N1 1.323(4) .
C5 C4 1.387(5) .
C5 C6 1.532(4) .
C13 N2 1.287(4) .
C13 C14 1.436(5) .
C15 C16 1.404(5) .
C15 C20 1.418(5) .
C15 C14 1.466(4) .
C7 C12 1.379(5) .
C7 C8 1.386(5) .
C7 C6 1.514(5) .
C6 N2 1.478(4) .
C12 C11 1.395(5) .
C20 C21 1.394(5) .
C20 C19 1.428(5) .
C19 C18 1.341(5) .
C16 C17 1.392(4) .
C22 C21 1.368(5) .
C17 C18 1.379(5) .
C1 N1 1.356(4) .
C1 C2 1.363(5) .
C4 C3 1.396(5) .
C11 C10 1.380(6) .
C2 C3 1.344(6) .
C10 C9 1.369(7) .
C8 C9 1.383(6) .
N3 O4 1.213(4) .
N3 O3 1.259(4) .
N3 O2 1.271(4) .
O1 Zn1 2.121(3) 5_767
