#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:48:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180519 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218836.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_7218836
loop_
_publ_author_name
'Nayek, Hari Pada'
'Mahato, Mamata'
'Dey, Dhritiman'
'Pal, Souvik'
'Saha, Sudeshna'
'Ghosh, Abhrajyoti'
'Harms, Klaus'
_publ_section_title
;
 Syntheses, Structures, Optical Properties and Biological activities of
 Bimetallic Complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA11991F
_journal_year                    2014
_chemical_formula_sum            'C22 H24 N8 O4 Zn2'
_chemical_formula_weight         595.23
_chemical_name_systematic
;
 ?
;
_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-2013
_cell_angle_alpha                90.000(2)
_cell_angle_beta                 103.407(2)
_cell_angle_gamma                90.000(2)
_cell_formula_units_Z            4
_cell_length_a                   11.3070(2)
_cell_length_b                   17.3040(2)
_cell_length_c                   11.8370(2)
_cell_measurement_reflns_used    35459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.000
_cell_measurement_theta_min      2.535
_cell_volume                     2252.87(6)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'Microsoft word 2010'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    WINGX
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35459
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.535
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0895
_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)+(0.0210P)²+50.5386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4099
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ra11991f2.cif
_cod_data_source_block           2
_cod_database_code               7218836
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.520
_shelx_estimated_absorpt_t_max   0.875
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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
C1 C 0.3010(7) 0.1140(4) 0.4208(7) 0.0213(17) Uani 1 1 d . .
C2 C 0.2155(8) 0.0640(4) 0.3507(7) 0.0218(17) Uani 1 1 d . .
C3 C 0.2099(10) -0.0135(5) 0.3877(9) 0.035(2) Uani 1 1 d . .
H3 H 0.1515 -0.0476 0.3429 0.042 Uiso 1 1 calc R U
C4 C 0.2870(10) -0.0403(5) 0.4868(8) 0.040(3) Uani 1 1 d . .
H4 H 0.2812 -0.0925 0.5100 0.048 Uiso 1 1 calc R U
C5 C 0.3748(9) 0.0089(5) 0.5547(8) 0.032(2) Uani 1 1 d . .
H5 H 0.4291 -0.0109 0.6221 0.038 Uiso 1 1 calc R U
C6 C 0.3829(8) 0.0859(5) 0.5243(8) 0.030(2) Uani 1 1 d . .
C7 C 0.5296(9) 0.1177(7) 0.6933(8) 0.041(3) Uani 1 1 d . .
H7A H 0.5832 0.1609 0.7248 0.061 Uiso 1 1 calc R U
H7B H 0.5786 0.0716 0.6887 0.061 Uiso 1 1 calc R U
H7C H 0.4744 0.1072 0.7443 0.061 Uiso 1 1 calc R U
C8 C 0.1293(7) 0.0871(4) 0.2454(7) 0.0209(16) Uani 1 1 d . .
H8 H 0.0684 0.0507 0.2119 0.025 Uiso 1 1 calc R U
C9 C 0.0293(7) 0.1738(4) 0.0912(6) 0.0179(15) Uani 1 1 d . .
H9 H -0.0418 0.1921 0.1209 0.021 Uiso 1 1 calc R U
C10 C -0.0152(8) 0.1087(4) 0.0051(7) 0.0248(17) Uani 1 1 d . .
H10A H 0.0536 0.0882 -0.0245 0.030 Uiso 1 1 calc R U
H10B H -0.0482 0.0661 0.0444 0.030 Uiso 1 1 calc R U
C11 C -0.1135(9) 0.1389(5) -0.0955(8) 0.033(2) Uani 1 1 d . .
H11A H -0.1853 0.1544 -0.0664 0.040 Uiso 1 1 calc R U
H11B H -0.1389 0.0971 -0.1531 0.040 Uiso 1 1 calc R U
C12 C -0.0694(9) 0.2080(5) -0.1547(7) 0.032(2) Uani 1 1 d . .
H12A H -0.0034 0.1912 -0.1914 0.039 Uiso 1 1 calc R U
H12B H -0.1371 0.2277 -0.2167 0.039 Uiso 1 1 calc R U
C13 C -0.0228(7) 0.2727(4) -0.0688(6) 0.0217(16) Uani 1 1 d . .
H13A H 0.0107 0.3150 -0.1084 0.026 Uiso 1 1 calc R U
H13B H -0.0906 0.2938 -0.0384 0.026 Uiso 1 1 calc R U
C14 C 0.0739(8) 0.2423(4) 0.0292(7) 0.0216(16) Uani 1 1 d . .
H14 H 0.1390 0.2212 -0.0067 0.026 Uiso 1 1 calc R U
C15 C 0.1101(7) 0.3686(4) 0.1177(6) 0.0149(14) Uani 1 1 d . .
H15 H 0.0518 0.3883 0.0530 0.018 Uiso 1 1 calc R U
C16 C 0.1653(6) 0.4227(4) 0.2086(6) 0.0126(13) Uani 1 1 d . .
C17 C 0.1378(7) 0.5015(4) 0.1860(7) 0.0181(15) Uani 1 1 d . .
H17 H 0.0847 0.5157 0.1144 0.022 Uiso 1 1 calc R U
C18 C 0.1854(7) 0.5583(4) 0.2644(7) 0.0214(16) Uani 1 1 d . .
H18 H 0.1665 0.6110 0.2459 0.026 Uiso 1 1 calc R U
C19 C 0.2614(7) 0.5388(4) 0.3708(7) 0.0186(15) Uani 1 1 d . .
H19 H 0.2948 0.5778 0.4253 0.022 Uiso 1 1 calc R U
C20 C 0.2877(6) 0.4612(4) 0.3961(6) 0.0149(14) Uani 1 1 d . .
C21 C 0.2443(6) 0.4020(4) 0.3151(6) 0.0128(13) Uani 1 1 d . .
C22 C 0.3899(8) 0.4885(5) 0.5928(7) 0.0257(17) Uani 1 1 d . .
H22A H 0.4407 0.4628 0.6607 0.039 Uiso 1 1 calc R U
H22B H 0.3155 0.5076 0.6121 0.039 Uiso 1 1 calc R U
H22C H 0.4348 0.5319 0.5698 0.039 Uiso 1 1 calc R U
N1 N 0.1275(6) 0.1519(4) 0.1935(5) 0.0178(13) Uani 1 1 d . .
N2 N 0.1341(6) 0.2967(3) 0.1184(5) 0.0159(12) Uani 1 1 d . .
N3 N 0.3871(6) 0.2901(4) 0.6605(7) 0.0273(15) Uani 1 1 d . .
N4 N 0.4781(8) 0.3131(5) 0.7226(6) 0.0368(19) Uani 1 1 d . .
N5 N 0.5648(8) 0.3341(5) 0.7819(7) 0.040(2) Uani 1 1 d . .
N6 N 0.5574(7) 0.3051(5) 0.4762(7) 0.0340(17) Uani 1 1 d . .
N7 N 0.6453(7) 0.2699(5) 0.5284(7) 0.0313(17) Uani 1 1 d . .
N8 N 0.7306(8) 0.2388(6) 0.5768(8) 0.048(2) Uani 1 1 d . .
O1 O 0.3106(5) 0.1881(3) 0.3987(4) 0.0202(11) Uani 1 1 d . .
O2 O 0.2768(4) 0.3304(3) 0.3457(4) 0.0138(10) Uani 1 1 d . .
O3 O 0.4610(6) 0.1370(4) 0.5812(5) 0.0317(14) Uani 1 1 d . .
O4 O 0.3590(5) 0.4344(3) 0.4984(5) 0.0228(12) Uani 1 1 d . .
Zn1 Zn 0.25349(8) 0.23722(5) 0.24193(7) 0.0138(2) Uani 1 1 d . .
Zn2 Zn 0.39337(9) 0.28272(6) 0.49111(8) 0.0248(3) 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 C1 C2 123.8(7) . .
O1 C1 C6 115.6(8) . .
C2 C1 C6 120.6(7) . .
C1 C2 C3 118.1(8) . .
C1 C2 C8 124.5(7) . .
C3 C2 C8 117.3(8) . .
C4 C3 C2 121.3(10) . .
C3 C4 C5 120.6(8) . .
C6 C5 C4 120.7(8) . .
O3 C6 C5 126.0(8) . .
O3 C6 C1 115.4(7) . .
C5 C6 C1 118.6(9) . .
N1 C8 C2 126.1(7) . .
N1 C9 C10 115.1(6) . .
N1 C9 C14 108.5(6) . .
C10 C9 C14 110.1(6) . .
C11 C10 C9 109.7(7) . .
C10 C11 C12 111.8(8) . .
C13 C12 C11 111.6(7) . .
C14 C13 C12 109.7(7) . .
N2 C14 C13 118.0(6) . .
N2 C14 C9 107.6(6) . .
C13 C14 C9 112.3(6) . .
N2 C15 C16 124.8(7) . .
C17 C16 C21 118.7(6) . .
C17 C16 C15 116.4(6) . .
C21 C16 C15 124.9(6) . .
C18 C17 C16 122.0(7) . .
C17 C18 C19 120.0(7) . .
C18 C19 C20 119.0(7) . .
O4 C20 C19 124.7(7) . .
O4 C20 C21 113.3(6) . .
C19 C20 C21 122.0(7) . .
O2 C21 C16 124.2(6) . .
O2 C21 C20 117.7(6) . .
C16 C21 C20 118.1(6) . .
C8 N1 C9 122.7(7) . .
C8 N1 Zn1 124.6(6) . .
C9 N1 Zn1 112.7(4) . .
C15 N2 C14 124.3(7) . .
C15 N2 Zn1 127.3(5) . .
C14 N2 Zn1 108.4(5) . .
N4 N3 Zn2 114.2(6) . .
N4 N3 Zn1 114.7(6) . 4_566
Zn2 N3 Zn1 131.1(4) . 4_566
N5 N4 N3 179.2(11) . .
N7 N6 Zn2 122.9(6) . .
N8 N7 N6 177.6(10) . .
C1 O1 Zn1 124.9(5) . .
C1 O1 Zn2 135.5(5) . .
Zn1 O1 Zn2 99.4(2) . .
C21 O2 Zn1 126.7(4) . .
C21 O2 Zn2 133.0(4) . .
Zn1 O2 Zn2 99.0(2) . .
C6 O3 C7 118.5(8) . .
C20 O4 C22 117.0(6) . .
O2 Zn1 O1 78.8(2) . .
O2 Zn1 N2 90.3(2) . .
O1 Zn1 N2 154.2(2) . .
O2 Zn1 N3 118.1(3) . 4_565
O1 Zn1 N3 103.0(3) . 4_565
N2 Zn1 N3 102.7(3) . 4_565
O2 Zn1 N1 137.5(2) . .
O1 Zn1 N1 90.4(2) . .
N2 Zn1 N1 81.9(2) . .
N3 Zn1 N1 104.3(3) 4_565 .
O2 Zn1 Zn2 41.39(14) . .
O1 Zn1 Zn2 41.05(16) . .
N2 Zn1 Zn2 131.57(17) . .
N3 Zn1 Zn2 103.8(2) 4_565 .
N1 Zn1 Zn2 128.24(17) . .
N6 Zn2 N3 109.3(3) . .
N6 Zn2 O1 115.7(3) . .
N3 Zn2 O1 117.2(2) . .
N6 Zn2 O2 106.3(3) . .
N3 Zn2 O2 129.3(3) . .
O1 Zn2 O2 75.75(19) . .
N6 Zn2 Zn1 104.5(2) . .
N3 Zn2 Zn1 145.9(2) . .
O1 Zn2 Zn1 39.57(14) . .
O2 Zn2 Zn1 39.62(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.318(9) .
C1 C2 1.415(12) .
C1 C6 1.439(11) .
C2 C3 1.417(11) .
C2 C8 1.448(11) .
C3 C4 1.370(14) .
C4 C5 1.410(15) .
C5 C6 1.389(12) .
C6 O3 1.320(12) .
C7 O3 1.414(10) .
C8 N1 1.277(10) .
C9 N1 1.490(10) .
C9 C10 1.524(10) .
C9 C14 1.540(10) .
C10 C11 1.521(13) .
C11 C12 1.527(12) .
C12 C13 1.522(11) .
C13 C14 1.492(11) .
C14 N2 1.460(9) .
C15 N2 1.272(9) .
C15 C16 1.453(10) .
C16 C17 1.410(10) .
C16 C21 1.412(10) .
C17 C18 1.374(11) .
C18 C19 1.391(11) .
C19 C20 1.392(10) .
C20 O4 1.371(9) .
C20 C21 1.412(10) .
C21 O2 1.319(8) .
C22 O4 1.436(9) .
N1 Zn1 2.039(6) .
N2 Zn1 2.027(6) .
N3 N4 1.186(11) .
N3 Zn2 2.026(7) .
N3 Zn1 2.027(7) 4_566
N4 N5 1.125(11) .
N6 N7 1.206(10) .
N6 Zn2 1.942(8) .
N7 N8 1.137(11) .
O1 Zn1 2.006(5) .
O1 Zn2 2.069(6) .
O2 Zn1 2.006(5) .
O2 Zn2 2.080(5) .
Zn1 N3 2.027(7) 4_565
Zn1 Zn2 3.1077(13) .
