#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304169.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_4304169
loop_
_publ_author_name
'Rupam Sarma'
'Anirban Karmakar'
'Jubaraj B. Baruah'
_publ_section_title
;
N-Oxides in Metal-Containing Multicomponent Molecular Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              763
_journal_page_last               765
_journal_paper_doi               10.1021/ic701639n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C24 H26 N4 O14 Zn'
_chemical_formula_weight         659.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.819(2)
_cell_angle_beta                 91.2100(10)
_cell_angle_gamma                116.1620(10)
_cell_formula_units_Z            1
_cell_length_a                   7.10720(10)
_cell_length_b                   7.19880(10)
_cell_length_c                   15.0684(3)
_cell_measurement_temperature    296(2)
_cell_volume                     686.53(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7706
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0247
_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)+(0.0401P)²+0.1531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                3004
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701639n-file007.cif
_cod_data_source_block           znpno2pno1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        686.528(19)
_cod_database_code               4304169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.0000 0.03016(8) Uani 1 2 d S . .
O1 O 0.41248(15) 0.63224(17) 0.10784(7) 0.0363(2) Uani 1 1 d . . .
O2 O 0.70653(18) 0.7892(2) 0.19914(8) 0.0569(3) Uani 1 1 d . . .
O3 O -0.1576(3) 0.7131(4) 0.46042(11) 0.0909(6) Uani 1 1 d . . .
O4 O 0.0987(2) 0.7626(3) 0.55135(9) 0.0726(4) Uani 1 1 d . . .
O5 O 0.40777(18) 0.21333(16) 0.05844(7) 0.0413(2) Uani 1 1 d . . .
O6 O 0.80483(15) 0.60334(17) 0.06057(7) 0.0393(2) Uani 1 1 d . . .
H6B H 0.8925 0.6670 0.0271 0.047 Uiso 1 1 d R . .
H6A H 0.8155 0.6679 0.1082 0.047 Uiso 1 1 d R . .
N1 N 0.0211(2) 0.7394(2) 0.47576(9) 0.0478(3) Uani 1 1 d . . .
N2 N 0.38310(19) 0.21680(17) 0.14642(8) 0.0339(2) Uani 1 1 d . . .
C1 C 0.5135(2) 0.7184(2) 0.18260(9) 0.0334(3) Uani 1 1 d . . .
C2 C 0.3832(2) 0.7301(2) 0.25903(9) 0.0307(3) Uani 1 1 d . . .
C3 C 0.4713(2) 0.7716(2) 0.34680(10) 0.0378(3) Uani 1 1 d . . .
H3 H 0.6113 0.7999 0.3574 0.045 Uiso 1 1 calc R . .
C4 C 0.3521(2) 0.7707(2) 0.41771(10) 0.0399(3) Uani 1 1 d . . .
H4 H 0.4087 0.7936 0.4763 0.048 Uiso 1 1 calc R . .
C5 C 0.1465(2) 0.7352(2) 0.39998(10) 0.0359(3) Uani 1 1 d . . .
C6 C 0.0557(2) 0.6981(2) 0.31383(10) 0.0374(3) Uani 1 1 d . . .
H6 H -0.0819 0.6779 0.3036 0.045 Uiso 1 1 calc R . .
C7 C 0.1751(2) 0.6920(2) 0.24325(9) 0.0347(3) Uani 1 1 d . . .
H7 H 0.1158 0.6622 0.1848 0.042 Uiso 1 1 calc R . .
C8 C 0.5458(2) 0.2504(3) 0.20325(11) 0.0439(3) Uani 1 1 d . . .
H8 H 0.6731 0.2675 0.1813 0.053 Uiso 1 1 calc R . .
C9 C 0.5247(3) 0.2594(3) 0.29365(12) 0.0522(4) Uani 1 1 d . . .
H9 H 0.6379 0.2838 0.3331 0.063 Uiso 1 1 calc R . .
C10 C 0.3355(3) 0.2324(3) 0.32590(12) 0.0523(4) Uani 1 1 d . . .
H10 H 0.3202 0.2406 0.3871 0.063 Uiso 1 1 calc R . .
C11 C 0.1706(3) 0.1932(3) 0.26630(12) 0.0513(4) Uani 1 1 d . . .
H11 H 0.0408 0.1711 0.2869 0.062 Uiso 1 1 calc R . .
C12 C 0.1959(2) 0.1864(2) 0.17626(11) 0.0422(3) Uani 1 1 d . . .
H12 H 0.0839 0.1609 0.1359 0.051 Uiso 1 1 calc R . .
O7 O 0.83984(19) 0.1877(2) 0.02502(9) 0.0477(3) Uani 1 1 d . . .
H7A H 0.781(4) 0.254(5) 0.0245(19) 0.084(9) Uiso 1 1 d . . .
H7B H 0.761(4) 0.069(4) 0.0031(16) 0.068(7) Uiso 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
_geom_angle_publ_flag
O1 Zn1 O1 180.0 2_665 . ?
O1 Zn1 O6 88.21(4) 2_665 . ?
O1 Zn1 O6 91.79(4) . . ?
O1 Zn1 O6 91.79(4) 2_665 2_665 ?
O1 Zn1 O6 88.21(4) . 2_665 ?
O6 Zn1 O6 180.0 . 2_665 ?
O1 Zn1 O5 91.66(4) 2_665 2_665 ?
O1 Zn1 O5 88.34(4) . 2_665 ?
O6 Zn1 O5 91.66(4) . 2_665 ?
O6 Zn1 O5 88.34(4) 2_665 2_665 ?
O1 Zn1 O5 88.34(4) 2_665 . ?
O1 Zn1 O5 91.66(4) . . ?
O6 Zn1 O5 88.34(4) . . ?
O6 Zn1 O5 91.66(4) 2_665 . ?
O5 Zn1 O5 180.0 2_665 . ?
C1 O1 Zn1 128.82(9) . . ?
N2 O5 Zn1 118.37(8) . . ?
Zn1 O6 H6B 110.3 . . ?
Zn1 O6 H6A 109.6 . . ?
H6B O6 H6A 113.9 . . ?
O3 N1 O4 122.67(15) . . ?
O3 N1 C5 118.66(14) . . ?
O4 N1 C5 118.63(14) . . ?
O5 N2 C8 119.34(13) . . ?
O5 N2 C12 119.55(13) . . ?
C8 N2 C12 121.11(14) . . ?
O2 C1 O1 126.45(13) . . ?
O2 C1 C2 117.68(13) . . ?
O1 C1 C2 115.86(12) . . ?
C7 C2 C3 119.73(13) . . ?
C7 C2 C1 120.94(12) . . ?
C3 C2 C1 119.27(12) . . ?
C4 C3 C2 120.40(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 118.56(13) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 122.52(14) . . ?
C4 C5 N1 118.50(13) . . ?
C6 C5 N1 118.98(13) . . ?
C7 C6 C5 118.25(13) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 120.48(13) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
N2 C8 C9 120.07(16) . . ?
N2 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 119.85(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.85(16) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.22(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
N2 C12 C11 119.87(15) . . ?
N2 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
H7A O7 H7B 108(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.0456(10) 2_665 ?
Zn1 O1 2.0456(10) . ?
Zn1 O6 2.1066(10) . ?
Zn1 O6 2.1066(10) 2_665 ?
Zn1 O5 2.1596(10) 2_665 ?
Zn1 O5 2.1596(10) . ?
O1 C1 1.2652(17) . ?
O2 C1 1.2438(17) . ?
O3 N1 1.212(2) . ?
O4 N1 1.218(2) . ?
O5 N2 1.3400(16) . ?
O6 H6B 0.8125 . ?
O6 H6A 0.7972 . ?
N1 C5 1.470(2) . ?
N2 C8 1.341(2) . ?
N2 C12 1.345(2) . ?
C1 C2 1.5115(19) . ?
C2 C7 1.3906(18) . ?
C2 C3 1.3965(19) . ?
C3 C4 1.376(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(2) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.372(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
O7 H7A 0.76(3) . ?
O7 H7B 0.81(3) . ?
