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#$Date: 2016-08-07 11:42:56 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/97/7039753.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_7039753
loop_
_publ_author_name
'Dwivedi, Nidhi'
'Panja, Sumit Kumar'
'Monika, ?'
'Saha, Satyen'
'Sunkari, Sailaja S.'
_publ_section_title
;
 Anion directed structural diversity in zinc complexes with
 conformationally flexible quinazoline ligand: structural, spectral and
 theoretical studies.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12053
_journal_page_last               12068
_journal_paper_doi               10.1039/c6dt02139e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C38 H24 Cl2 N18 Zn2'
_chemical_formula_sum            'C38 H24 Cl2 N18 Zn2'
_chemical_formula_weight         934.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-28 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.586(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.360(5)
_cell_length_b                   7.813(5)
_cell_length_c                   19.833(5)
_cell_measurement_reflns_used    1288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1837
_cell_measurement_theta_min      3.1914
_cell_volume                     1902.6(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0938
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.198
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       'block shaped'
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2582
_reflns_number_total             3887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02139e2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7039750--7039754.cif.'
_cod_database_code               7039753
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.12010(3) 0.02661(7) 0.97836(2) 0.03790(17) Uani 1 1 d . .
Cl1 Cl 0.59629(9) -0.57711(18) 0.82018(6) 0.0625(4) Uani 1 1 d . .
N1 N 0.4475(2) -0.1575(4) 1.03613(15) 0.0363(8) Uani 1 1 d . .
N2 N 0.2715(2) -0.1330(4) 0.97381(14) 0.0320(8) Uani 1 1 d . .
N3 N 0.2100(2) 0.0707(5) 1.07109(14) 0.0360(8) Uani 1 1 d . .
N4 N 0.1343(3) 0.1600(6) 0.89734(17) 0.0598(12) Uani 1 1 d . .
N5 N 0.2133(3) 0.1858(5) 0.87145(16) 0.0526(10) Uani 1 1 d . .
N6 N 0.2898(4) 0.2144(7) 0.84427(18) 0.0822(16) Uani 1 1 d . .
N7 N 0.0218(2) -0.1701(5) 0.99766(15) 0.0397(9) Uani 1 1 d . .
N8 N 0.0618(3) -0.2906(6) 1.03047(19) 0.0470(9) Uani 1 1 d . .
N9 N 0.1001(4) -0.4081(7) 1.0589(2) 0.0843(15) Uani 1 1 d . .
C1 C 0.3461(3) -0.1038(5) 1.02834(17) 0.0320(9) Uani 1 1 d . .
C2 C 0.3019(3) -0.2239(5) 0.92319(17) 0.0330(9) Uani 1 1 d . .
C3 C 0.4461(3) -0.3915(6) 0.87467(18) 0.0394(10) Uani 1 1 d . .
H3 H 0.3999 -0.4188 0.8358 0.047 Uiso 1 1 calc R U
C4 C 0.5495(3) -0.4515(6) 0.8830(2) 0.0397(10) Uani 1 1 d . .
C5 C 0.6213(3) -0.4173(6) 0.9409(2) 0.0426(11) Uani 1 1 d . .
H5 H 0.6918 -0.4609 0.9451 0.051 Uiso 1 1 calc R U
C6 C 0.5873(3) -0.3193(6) 0.99103(19) 0.0409(11) Uani 1 1 d . .
H6 H 0.6347 -0.2954 1.0297 0.049 Uiso 1 1 calc R U
C7 C 0.4091(3) -0.2877(5) 0.92510(17) 0.0321(9) Uani 1 1 d . .
C8 C 0.4798(3) -0.2533(6) 0.98454(18) 0.0353(10) Uani 1 1 d . .
C9 C 0.2200(3) -0.2622(5) 0.86369(18) 0.0340(10) Uani 1 1 d . .
C10 C 0.1358(3) -0.3728(6) 0.8715(2) 0.0506(12) Uani 1 1 d . .
H10 H 0.1287 -0.4187 0.9140 0.061 Uiso 1 1 calc R U
C11 C 0.0617(4) -0.4166(7) 0.8165(2) 0.0629(15) Uani 1 1 d . .
H11 H 0.0056 -0.4929 0.8218 0.076 Uiso 1 1 calc R U
C12 C 0.0716(4) -0.3463(7) 0.7540(2) 0.0644(15) Uani 1 1 d . .
H12 H 0.0212 -0.3739 0.7171 0.077 Uiso 1 1 calc R U
C13 C 0.1550(4) -0.2360(7) 0.7456(2) 0.0589(14) Uani 1 1 d . .
H13 H 0.1615 -0.1892 0.7031 0.071 Uiso 1 1 calc R U
C14 C 0.2293(3) -0.1947(6) 0.80019(19) 0.0485(12) Uani 1 1 d . .
H14 H 0.2864 -0.1207 0.7943 0.058 Uiso 1 1 calc R U
C15 C 0.3089(3) -0.0002(5) 1.08377(17) 0.0330(9) Uani 1 1 d . .
C16 C 0.1724(3) 0.1659(6) 1.1199(2) 0.0486(12) Uani 1 1 d . .
H16 H 0.1039 0.2158 1.1113 0.058 Uiso 1 1 calc R U
C17 C 0.2316(4) 0.1919(6) 1.1818(2) 0.0528(13) Uani 1 1 d . .
H17 H 0.2036 0.2588 1.2145 0.063 Uiso 1 1 calc R U
C18 C 0.3320(3) 0.1186(6) 1.19490(19) 0.0466(11) Uani 1 1 d . .
H18 H 0.3726 0.1341 1.2369 0.056 Uiso 1 1 calc R U
C19 C 0.3732(3) 0.0211(6) 1.14548(18) 0.0410(10) Uani 1 1 d . .
H19 H 0.4418 -0.0287 1.1533 0.049 Uiso 1 1 calc R U
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N4 Zn1 N7 132.71(16) . .
N4 Zn1 N3 123.88(16) . .
N7 Zn1 N3 103.38(12) . .
N4 Zn1 N7 93.22(14) . 3_557
N7 Zn1 N7 80.43(16) . 3_557
N3 Zn1 N7 94.81(12) . 3_557
N4 Zn1 N2 96.27(13) . .
N7 Zn1 N2 96.10(13) . .
N3 Zn1 N2 76.37(12) . .
N7 Zn1 N2 169.61(11) 3_557 .
C1 N1 C8 116.4(3) . .
C2 N2 C1 118.1(3) . .
C2 N2 Zn1 129.6(2) . .
C1 N2 Zn1 111.4(2) . .
C15 N3 C16 118.5(3) . .
C15 N3 Zn1 119.0(2) . .
C16 N3 Zn1 122.5(3) . .
N5 N4 Zn1 128.0(3) . .
N6 N5 N4 178.0(5) . .
N8 N7 Zn1 118.3(3) . .
N8 N7 Zn1 124.7(3) . 3_557
Zn1 N7 Zn1 99.56(16) . 3_557
N9 N8 N7 177.0(5) . .
N1 C1 N2 126.3(3) . .
N1 C1 C15 117.4(3) . .
N2 C1 C15 116.3(3) . .
N2 C2 C7 121.2(3) . .
N2 C2 C9 118.9(3) . .
C7 C2 C9 120.0(3) . .
C4 C3 C7 119.5(4) . .
C4 C3 H3 120.2 . .
C7 C3 H3 120.2 . .
C3 C4 C5 122.5(4) . .
C3 C4 Cl1 119.7(3) . .
C5 C4 Cl1 117.8(3) . .
C6 C5 C4 119.3(4) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C5 C6 C8 120.3(4) . .
C5 C6 H6 119.9 . .
C8 C6 H6 119.9 . .
C3 C7 C8 118.9(3) . .
C3 C7 C2 124.5(3) . .
C8 C7 C2 116.4(3) . .
N1 C8 C7 121.6(3) . .
N1 C8 C6 118.9(3) . .
C7 C8 C6 119.5(4) . .
C10 C9 C14 119.0(4) . .
C10 C9 C2 119.3(3) . .
C14 C9 C2 121.6(4) . .
C9 C10 C11 120.6(4) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C12 C11 C10 119.5(5) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C13 C12 C11 120.6(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.7(4) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C9 120.7(4) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
N3 C15 C19 122.2(3) . .
N3 C15 C1 116.2(3) . .
C19 C15 C1 121.6(3) . .
N3 C16 C17 122.3(4) . .
N3 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
C18 C17 C16 119.2(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 119.8(4) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C19 C15 118.0(4) . .
C18 C19 H19 121.0 . .
C15 C19 H19 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.940(3) .
Zn1 N7 2.023(4) .
Zn1 N3 2.065(3) .
Zn1 N7 2.180(3) 3_557
Zn1 N2 2.259(3) .
Cl1 C4 1.737(4) .
N1 C1 1.314(5) .
N1 C8 1.364(5) .
N2 C2 1.319(4) .
N2 C1 1.357(4) .
N3 C15 1.340(5) .
N3 C16 1.345(5) .
N4 N5 1.171(4) .
N5 N6 1.163(5) .
N7 N8 1.216(5) .
N7 Zn1 2.180(3) 3_557
N8 N9 1.151(5) .
C1 C15 1.480(5) .
C2 C7 1.412(5) .
C2 C9 1.494(5) .
C3 C4 1.354(5) .
C3 C7 1.405(5) .
C3 H3 0.9300 .
C4 C5 1.393(6) .
C5 C6 1.360(5) .
C5 H5 0.9300 .
C6 C8 1.417(5) .
C6 H6 0.9300 .
C7 C8 1.410(5) .
C9 C10 1.375(5) .
C9 C14 1.382(5) .
C10 C11 1.384(5) .
C10 H10 0.9300 .
C11 C12 1.373(6) .
C11 H11 0.9300 .
C12 C13 1.369(6) .
C12 H12 0.9300 .
C13 C14 1.376(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C19 1.391(5) .
C16 C17 1.371(5) .
C16 H16 0.9300 .
C17 C18 1.365(6) .
C17 H17 0.9300 .
C18 C19 1.383(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
