#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:24:05 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244662 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239346.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_7239346
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 N10 O2 Zn2'
_chemical_formula_sum            'C46 H34 N10 O2 Zn2'
_chemical_formula_weight         889.61
_chemical_name_common            'Complex 5'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.529(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0381(10)
_cell_length_b                   13.9811(12)
_cell_length_c                   13.0736(11)
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.10
_cell_volume                     2004.5(3)
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23401
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.0(1)
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.714
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3838
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0375
_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)+(0.0523P)²+1.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                3060
_reflns_number_total             3838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45082a.txt
_cod_data_source_block           5_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.07367(4) 0.55438(3) 0.59382(3) 0.04329(18) Uani 1 1 d .
C5 C 0.3373(3) 0.5975(2) 0.6031(2) 0.0396(8) Uani 1 1 d .
C4 C 0.4508(3) 0.6195(3) 0.5738(3) 0.0524(10) Uani 1 1 d .
H4 H 0.5162 0.6325 0.6232 0.063 Uiso 1 1 calc R
C1 C 0.2600(4) 0.5791(3) 0.4330(3) 0.0654(12) Uani 1 1 d .
H1 H 0.1948 0.5639 0.3842 0.078 Uiso 1 1 calc R
C2 C 0.3686(4) 0.6008(3) 0.4000(3) 0.0666(12) Uani 1 1 d .
H2 H 0.3772 0.6015 0.3300 0.080 Uiso 1 1 calc R
C3 C 0.4655(4) 0.6217(3) 0.4715(3) 0.0621(11) Uani 1 1 d .
H3 H 0.5408 0.6373 0.4505 0.075 Uiso 1 1 calc R
C6 C 0.3173(3) 0.5934(2) 0.7163(2) 0.0389(8) Uani 1 1 d .
H6 H 0.3478 0.6532 0.7491 0.047 Uiso 1 1 calc R
C12 C 0.3587(3) 0.4181(3) 0.7462(3) 0.0506(10) Uani 1 1 d .
H12 H 0.2925 0.4049 0.6977 0.061 Uiso 1 1 calc R
C7 C 0.3886(3) 0.5110(3) 0.7694(2) 0.0388(8) Uani 1 1 d .
C8 C 0.4863(4) 0.5288(3) 0.8422(3) 0.0676(12) Uani 1 1 d .
H8 H 0.5073 0.5916 0.8598 0.081 Uiso 1 1 calc R
C9 C 0.5530(5) 0.4548(4) 0.8891(4) 0.0882(16) Uani 1 1 d .
H9 H 0.6192 0.4681 0.9376 0.106 Uiso 1 1 calc R
C11 C 0.4258(4) 0.3432(3) 0.7940(3) 0.0638(11) Uani 1 1 d .
H11 H 0.4047 0.2802 0.7776 0.077 Uiso 1 1 calc R
C10 C 0.5237(4) 0.3628(4) 0.8657(3) 0.0758(14) Uani 1 1 d .
H10 H 0.5695 0.3132 0.8978 0.091 Uiso 1 1 calc R
C13 C 0.1505(3) 0.6057(2) 0.8134(2) 0.0409(8) Uani 1 1 d .
H13 H 0.2119 0.6161 0.8671 0.049 Uiso 1 1 calc R
C14 C 0.0287(3) 0.6122(2) 0.8389(3) 0.0410(8) Uani 1 1 d .
C20 C -0.1115(4) 0.6378(3) 0.9716(3) 0.0600(11) Uani 1 1 d .
C23 C -0.0708(3) 0.6133(3) 0.7613(3) 0.0521(10) Uani 1 1 d .
C15 C 0.0082(3) 0.6241(2) 0.9466(3) 0.0486(9) Uani 1 1 d .
C16 C 0.1011(4) 0.6220(3) 1.0285(3) 0.0637(11) Uani 1 1 d .
H16 H 0.1814 0.6144 1.0149 0.076 Uiso 1 1 calc R
C21 C -0.2071(4) 0.6429(3) 0.8910(4) 0.0797(14) Uani 1 1 d .
H21 H -0.2856 0.6546 0.9073 0.096 Uiso 1 1 calc R
C18 C -0.0412(6) 0.6424(3) 1.1516(4) 0.0923(17) Uani 1 1 d .
H18 H -0.0569 0.6480 1.2197 0.111 Uiso 1 1 calc R
C22 C -0.1902(4) 0.6316(3) 0.7912(4) 0.0756(14) Uani 1 1 d .
H22 H -0.2567 0.6357 0.7409 0.091 Uiso 1 1 calc R
C19 C -0.1336(5) 0.6456(3) 1.0753(4) 0.0818(15) Uani 1 1 d .
H19 H -0.2131 0.6531 1.0911 0.098 Uiso 1 1 calc R
C17 C 0.0766(5) 0.6309(4) 1.1288(3) 0.0847(15) Uani 1 1 d .
H17 H 0.1403 0.6290 1.1818 0.102 Uiso 1 1 calc R
N2 N 0.1857(2) 0.58694(19) 0.7247(2) 0.0379(7) Uani 1 1 d .
N1 N 0.2417(3) 0.5784(2) 0.5336(2) 0.0478(8) Uani 1 1 d .
O1 O -0.0639(2) 0.6003(2) 0.66340(19) 0.0611(7) Uani 1 1 d .
N4 N 0.0891(3) 0.3441(3) 0.5691(2) 0.0667(10) Uani 1 1 d .
N3 N 0.0312(3) 0.4145(2) 0.5532(2) 0.0489(8) Uani 1 1 d .
N5 N 0.1459(5) 0.2753(3) 0.5843(3) 0.127(2) 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_3
O1 Zn1 N2 88.03(10) .
O1 Zn1 N3 105.31(12) .
N2 Zn1 N3 121.57(11) .
O1 Zn1 N1 150.93(12) .
N2 Zn1 N1 78.71(11) .
N3 Zn1 N1 103.67(12) .
O1 Zn1 N3 88.97(11) 3_566
N2 Zn1 N3 155.00(12) 3_566
N3 Zn1 N3 83.10(13) 3_566
N1 Zn1 N3 92.30(11) 3_566
N1 C5 C4 121.7(3) .
N1 C5 C6 117.5(3) .
C4 C5 C6 120.8(3) .
C3 C4 C5 119.1(4) .
N1 C1 C2 123.2(4) .
C1 C2 C3 118.7(4) .
C4 C3 C2 119.6(4) .
N2 C6 C7 112.6(3) .
N2 C6 C5 109.1(3) .
C7 C6 C5 110.4(3) .
C7 C12 C11 120.9(4) .
C12 C7 C8 118.5(3) .
C12 C7 C6 121.3(3) .
C8 C7 C6 120.1(3) .
C9 C8 C7 120.6(4) .
C10 C9 C8 120.9(4) .
C10 C11 C12 119.6(4) .
C9 C10 C11 119.6(4) .
N2 C13 C14 127.7(3) .
C23 C14 C13 120.8(3) .
C23 C14 C15 120.0(3) .
C13 C14 C15 119.1(3) .
C21 C20 C19 121.4(4) .
C21 C20 C15 118.4(4) .
C19 C20 C15 120.3(4) .
O1 C23 C14 125.3(3) .
O1 C23 C22 116.7(3) .
C14 C23 C22 118.0(4) .
C16 C15 C20 116.7(3) .
C16 C15 C14 123.8(3) .
C20 C15 C14 119.5(3) .
C17 C16 C15 121.5(4) .
C22 C21 C20 123.1(4) .
C19 C18 C17 119.9(5) .
C21 C22 C23 121.0(4) .
C18 C19 C20 120.8(5) .
C16 C17 C18 120.7(5) .
C13 N2 C6 117.1(3) .
C13 N2 Zn1 125.5(2) .
C6 N2 Zn1 117.4(2) .
C5 N1 C1 117.7(3) .
C5 N1 Zn1 115.7(2) .
C1 N1 Zn1 126.5(3) .
C23 O1 Zn1 129.4(2) .
N5 N4 N3 179.8(5) .
N4 N3 Zn1 129.9(3) .
N4 N3 Zn1 123.2(2) 3_566
Zn1 N3 Zn1 96.90(13) 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.964(2) .
Zn1 N2 2.045(3) .
Zn1 N3 2.067(3) .
Zn1 N1 2.122(3) .
Zn1 N3 2.172(3) 3_566
C5 N1 1.339(4) .
C5 C4 1.386(5) .
C5 C6 1.523(4) .
C4 C3 1.366(5) .
C1 N1 1.352(5) .
C1 C2 1.355(6) .
C2 C3 1.370(6) .
C6 N2 1.472(4) .
C6 C7 1.519(5) .
C12 C7 1.365(5) .
C12 C11 1.391(5) .
C7 C8 1.377(5) .
C8 C9 1.374(6) .
C9 C10 1.353(6) .
C11 C10 1.375(6) .
C13 N2 1.292(4) .
C13 C14 1.424(5) .
C14 C23 1.408(5) .
C14 C15 1.460(5) .
C20 C21 1.406(6) .
C20 C19 1.408(6) .
C20 C15 1.410(5) .
C23 O1 1.303(4) .
C23 C22 1.440(5) .
C15 C16 1.397(5) .
C16 C17 1.373(5) .
C21 C22 1.348(6) .
C18 C19 1.344(7) .
C18 C17 1.376(7) .
N4 N5 1.153(5) .
N4 N3 1.179(4) .
N3 Zn1 2.172(3) 3_566
