#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:06:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180490 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215954.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_7215954
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Saha, Debraj'
'Maity, Dilip Kumar'
'Dey, Rajdip'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Syntheses, X-ray structures, gas adsorption and luminescent properties of
 three coordination polymers of Zn(ii) dicarboxylates mixed with a linear,
 neutral, and rigid N,N′-donor ligand
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4783
_journal_paper_doi               10.1039/c3ce42441c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C16 H16 N4 O9 Zn2'
_chemical_formula_weight         539.07
_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                104.986(5)
_cell_angle_beta                 102.291(5)
_cell_angle_gamma                91.286(5)
_cell_formula_units_Z            2
_cell_length_a                   8.5707(11)
_cell_length_b                   9.8985(12)
_cell_length_c                   14.2812(17)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.5
_cell_volume                     1139.7(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0296
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18286
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.505
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1031P)²+1.9734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                4374
_reflns_number_total             5241
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce42441c.txt
_cod_data_source_block           DG1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215954
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
Zn1 Zn 0.66780(5) 0.58387(4) 0.53828(3) 0.02952(17) Uani 1 1 d .
Zn2 Zn 0.66305(6) 0.36064(5) 0.33879(3) 0.03533(17) Uani 1 1 d .
O1 O 0.5117(3) 0.4709(3) 0.4006(2) 0.0306(6) Uani 1 1 d .
O2 O 0.7819(4) 0.4013(3) 0.5564(2) 0.0413(7) Uani 1 1 d .
O3 O 0.7767(4) 0.2413(3) 0.4132(2) 0.0426(7) Uani 1 1 d .
N1 N 0.8291(4) 0.6954(4) 0.6736(3) 0.0400(8) Uani 1 1 d .
O6 O 0.5849(4) 0.7728(3) 0.5243(2) 0.0413(7) Uani 1 1 d .
O7 O 0.5058(5) 0.7191(3) 0.3593(3) 0.0569(10) Uani 1 1 d .
C1 C 0.8203(5) 0.2895(4) 0.5071(3) 0.0344(8) Uani 1 1 d .
C6 C 0.5083(6) 0.9570(4) 0.4501(3) 0.0412(10) Uani 1 1 d .
H6A H 0.5977 0.9988 0.4326 0.049 Uiso 1 1 calc R
H6B H 0.4123 0.9611 0.4010 0.049 Uiso 1 1 calc R
C7 C 0.9087(7) 0.8138(7) 0.6778(4) 0.0624(16) Uani 1 1 d .
H7 H 0.8914 0.8484 0.6221 0.075 Uiso 1 1 calc R
C5 C 0.5347(6) 0.8042(4) 0.4438(3) 0.0385(9) Uani 1 1 d .
C2 C 0.9255(6) 0.2024(5) 0.5622(4) 0.0427(10) Uani 1 1 d .
H2A H 0.9860 0.1462 0.5184 0.051 Uiso 1 1 calc R
H2B H 0.8591 0.1390 0.5820 0.051 Uiso 1 1 calc R
C11 C 0.8562(7) 0.6481(6) 0.7552(4) 0.0563(13) Uani 1 1 d .
H11 H 0.8017 0.5643 0.7523 0.068 Uiso 1 1 calc R
N2 N 1.1523(8) 0.9040(7) 0.9458(5) 0.0794(16) Uani 1 1 d .
C9 C 1.0423(7) 0.8396(8) 0.8472(4) 0.0693(18) Uani 1 1 d .
C10 C 0.9604(9) 0.7176(7) 0.8425(4) 0.0713(18) Uani 1 1 d .
H10 H 0.9750 0.6819 0.8977 0.086 Uiso 1 1 calc R
N3 N 1.2119(9) 1.0031(7) 0.9404(5) 0.0861(18) Uani 1 1 d .
C8 C 1.0195(8) 0.8888(8) 0.7654(5) 0.079(2) Uani 1 1 d .
H8 H 1.0761 0.9708 0.7669 0.095 Uiso 1 1 calc R
C12 C 1.3255(7) 1.0712(7) 1.0396(4) 0.0657(17) Uani 1 1 d .
C13 C 1.3918(9) 1.1954(9) 1.0419(5) 0.083(2) Uani 1 1 d .
H13 H 1.3665 1.2299 0.9863 0.100 Uiso 1 1 calc R
C16 C 1.3629(9) 1.0238(7) 1.1216(5) 0.077(2) Uani 1 1 d .
H16 H 1.3176 0.9376 1.1218 0.092 Uiso 1 1 calc R
C15 C 1.4701(8) 1.1054(6) 1.2055(5) 0.0656(17) Uani 1 1 d .
H15 H 1.4968 1.0717 1.2614 0.079 Uiso 1 1 calc R
C14 C 1.4986(9) 1.2729(7) 1.1272(4) 0.0692(17) Uani 1 1 d .
H14 H 1.5459 1.3584 1.1272 0.083 Uiso 1 1 calc R
N4 N 1.5353(5) 1.2290(4) 1.2088(3) 0.0417(9) Uani 1 1 d .
C4 C 1.1410(5) 0.4019(5) 0.6300(3) 0.0368(9) Uani 1 1 d .
C3 C 1.0414(6) 0.2944(5) 0.6546(3) 0.0437(10) Uani 1 1 d .
H3A H 0.9810 0.3418 0.7019 0.052 Uiso 1 1 calc R
H3B H 1.1118 0.2353 0.6858 0.052 Uiso 1 1 calc R
O4 O 1.1545(4) 0.3845(4) 0.5440(2) 0.0455(8) Uani 1 1 d .
O5 O 1.2068(4) 0.5081(4) 0.7023(2) 0.0451(7) Uani 1 1 d .
O1W O 1.2446(18) 0.4420(13) 0.8877(6) 0.179(4) Uani 1 1 d G
H1WA H 1.1917 0.5031 0.8655 0.268 Uiso 1 1 d G
H1WB H 1.2990 0.4019 0.8467 0.268 Uiso 1 1 d G
O2W O 1.527(3) 0.293(2) 0.8322(16) 0.174(7) Uiso 0.50 1 d P
O3W O 0.985(3) 0.276(2) 0.8955(16) 0.180(8) Uiso 0.50 1 d P
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 O6 95.74(12) 2_666 .
O1 Zn1 O2 90.03(12) 2_666 .
O6 Zn1 O2 172.98(13) . .
O1 Zn1 N1 97.69(13) 2_666 .
O6 Zn1 N1 88.31(14) . .
O2 Zn1 N1 86.95(14) . .
O1 Zn1 O1 83.77(11) 2_666 .
O6 Zn1 O1 92.23(11) . .
O2 Zn1 O1 92.37(11) . .
N1 Zn1 O1 178.38(13) . .
O1 Zn1 O4 171.83(12) 2_666 2_766
O6 Zn1 O4 88.08(14) . 2_766
O2 Zn1 O4 86.71(14) . 2_766
N1 Zn1 O4 89.62(14) . 2_766
O1 Zn1 O4 88.87(11) . 2_766
O1 Zn1 Zn2 109.49(8) 2_666 .
O6 Zn1 Zn2 115.30(9) . .
O2 Zn1 Zn2 66.13(8) . .
N1 Zn1 Zn2 140.94(11) . .
O1 Zn1 Zn2 37.55(7) . .
O4 Zn1 Zn2 62.34(9) 2_766 .
O1 Zn1 Zn1 43.01(8) 2_666 2_666
O6 Zn1 Zn1 95.30(9) . 2_666
O2 Zn1 Zn1 91.65(9) . 2_666
N1 Zn1 Zn1 140.70(11) . 2_666
O1 Zn1 Zn1 40.76(8) . 2_666
O4 Zn1 Zn1 129.54(8) 2_766 2_666
Zn2 Zn1 Zn1 71.047(18) . 2_666
O1 Zn2 O3 115.33(13) . .
O1 Zn2 O5 105.91(13) . 2_766
O3 Zn2 O5 117.16(15) . 2_766
O1 Zn2 N4 106.83(14) . 1_444
O3 Zn2 N4 105.85(15) . 1_444
O5 Zn2 N4 104.85(15) 2_766 1_444
O1 Zn2 Zn1 42.65(8) . .
O3 Zn2 Zn1 89.30(9) . .
O5 Zn2 Zn1 90.98(9) 2_766 .
N4 Zn2 Zn1 149.22(12) 1_444 .
Zn2 O1 Zn1 131.31(14) . 2_666
Zn2 O1 Zn1 99.79(12) . .
Zn1 O1 Zn1 96.23(11) 2_666 .
C1 O2 Zn1 141.1(3) . .
C1 O3 Zn2 117.7(3) . .
C7 N1 C11 118.1(4) . .
C7 N1 Zn1 119.6(4) . .
C11 N1 Zn1 122.2(3) . .
C5 O6 Zn1 125.9(3) . .
O2 C1 O3 125.3(4) . .
O2 C1 C2 117.9(4) . .
O3 C1 C2 116.8(4) . .
C6 C6 C5 114.7(5) 2_676 .
N1 C7 C8 121.2(6) . .
O7 C5 O6 124.9(4) . .
O7 C5 C6 117.7(4) . .
O6 C5 C6 117.3(4) . .
C1 C2 C3 111.4(4) . .
N1 C11 C10 123.1(6) . .
N3 N2 C9 106.9(7) . .
C8 C9 C10 119.3(5) . .
C8 C9 N2 127.0(7) . .
C10 C9 N2 113.7(6) . .
C9 C10 C11 119.0(6) . .
N2 N3 C12 108.3(7) . .
C9 C8 C7 119.3(6) . .
C13 C12 C16 119.0(5) . .
C13 C12 N3 112.0(6) . .
C16 C12 N3 129.0(6) . .
C12 C13 C14 119.9(6) . .
C12 C16 C15 119.1(6) . .
N4 C15 C16 122.4(6) . .
N4 C14 C13 122.0(6) . .
C15 N4 C14 117.6(4) . .
C15 N4 Zn2 121.7(4) . 1_666
C14 N4 Zn2 120.2(4) . 1_666
O4 C4 O5 124.0(4) . .
O4 C4 C3 119.2(4) . .
O5 C4 C3 116.8(4) . .
C4 C3 C2 112.2(4) . .
C4 O4 Zn1 140.1(3) . 2_766
C4 O5 Zn2 112.9(3) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.049(3) 2_666
Zn1 O6 2.057(3) .
Zn1 O2 2.122(3) .
Zn1 N1 2.135(3) .
Zn1 O1 2.141(3) .
Zn1 O4 2.175(3) 2_766
Zn1 Zn2 3.1131(7) .
Zn1 Zn1 3.1197(9) 2_666
Zn2 O1 1.925(3) .
Zn2 O3 1.933(3) .
Zn2 O5 1.971(3) 2_766
Zn2 N4 2.040(3) 1_444
O1 Zn1 2.049(3) 2_666
O2 C1 1.241(5) .
O3 C1 1.270(5) .
N1 C7 1.324(7) .
N1 C11 1.342(7) .
O6 C5 1.258(5) .
O7 C5 1.252(5) .
C1 C2 1.503(6) .
C6 C6 1.498(9) 2_676
C6 C5 1.517(6) .
C7 C8 1.414(8) .
C2 C3 1.529(6) .
C11 C10 1.372(7) .
N2 N3 1.123(9) .
N2 C9 1.491(8) .
C9 C8 1.357(11) .
C9 C10 1.362(10) .
N3 C12 1.517(8) .
C12 C13 1.332(11) .
C12 C16 1.351(11) .
C13 C14 1.386(8) .
C16 C15 1.389(8) .
C15 N4 1.319(7) .
C14 N4 1.326(7) .
N4 Zn2 2.040(3) 1_666
C4 O4 1.226(5) .
C4 O5 1.285(5) .
C4 C3 1.505(6) .
O4 Zn1 2.175(3) 2_766
O5 Zn2 1.971(3) 2_766
