#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:11:42 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/56/7225608.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_7225608
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Maity, Dilip Kumar'
'Layek, Animesh'
'Jahiruddin, Sk'
'Halder, Arijit'
'Dey, Arka'
'Ghosh, Saheli'
'Chowdhury, Chandra'
'Datta, Ayan'
'Ray, Partha Pratim'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Multifunctional mixed ligand metal organic frameworks: X-ray structure,
 adsorption, luminescence and electrical conductivity with theoretical
 correlation
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5754
_journal_paper_doi               10.1039/C6CE01173J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C15 H15 N2 O7 Zn'
_chemical_formula_weight         400.66
_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
_audit_update_record
;
2016-02-20 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.7150(10)
_cell_angle_beta                 108.1040(10)
_cell_angle_gamma                113.1750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.03660(10)
_cell_length_b                   9.3162(2)
_cell_length_c                   12.3132(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.8
_cell_volume                     770.05(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13132
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.638
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_correction_T_min  0.8689
_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    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.5170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3182
_reflns_number_total             3565
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6ce01173j2.cif
_cod_data_source_block           DG2
_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225607--7225608.cif.
;
_cod_original_cell_volume        770.05(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7225608
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
C1 C 0.4321(4) 0.5715(3) 0.3166(2) 0.0354(5) Uani 1 1 d .
H1 H 0.3817 0.5171 0.3660 0.042 Uiso 1 1 calc R
C1S C 0.9226(16) 0.8794(16) 0.7110(12) 0.214(6) Uani 1 1 d .
H1S1 H 1.0443 0.9454 0.7035 0.257 Uiso 1 1 calc R
H1S2 H 0.9364 0.7839 0.7251 0.257 Uiso 1 1 calc R
C2 C 0.3976(4) 0.4812(3) 0.2064(2) 0.0383(6) Uani 1 1 d .
H2 H 0.3217 0.3683 0.1808 0.046 Uiso 1 1 calc R
C2S C 1.0000(12) 0.9694(12) 0.8463(6) 0.156(4) Uani 1 1 d .
H1S3 H 1.1337 0.9895 0.8866 0.235 Uiso 1 1 calc R
H1S4 H 0.9187 0.9027 0.8811 0.235 Uiso 1 1 calc R
H1S5 H 0.9950 1.0714 0.8546 0.235 Uiso 1 1 calc R
C3 C 0.4782(4) 0.5619(3) 0.1349(2) 0.0359(5) Uani 1 1 d .
C4 C 0.5801(6) 0.7294(4) 0.1728(3) 0.0548(8) Uani 1 1 d .
H4 H 0.6315 0.7864 0.1249 0.066 Uiso 1 1 calc R
C5 C 0.6049(5) 0.8116(4) 0.2830(3) 0.0502(8) Uani 1 1 d .
H5 H 0.6728 0.9251 0.3081 0.060 Uiso 1 1 calc R
C6 C 0.3955(4) 0.7416(3) 0.6635(2) 0.0314(5) Uani 1 1 d .
C7 C 0.2455(3) 0.6201(3) 0.6971(2) 0.0255(4) Uani 1 1 d .
C8 C 0.2336(3) 0.6664(3) 0.8050(2) 0.0309(5) Uani 1 1 d .
H13 H 0.3144 0.7731 0.8545 0.037 Uiso 1 1 calc R
C9 C 0.1020(4) 0.5544(3) 0.8391(2) 0.0308(5) Uani 1 1 d .
C10 C -0.0208(3) 0.3956(3) 0.7649(2) 0.0278(5) Uani 1 1 d .
H15 H -0.1105 0.3205 0.7874 0.033 Uiso 1 1 calc R
C11 C -0.0086(3) 0.3497(3) 0.6564(2) 0.0240(4) Uani 1 1 d .
C12 C -0.1380(3) 0.1790(3) 0.5742(2) 0.0272(5) Uani 1 1 d .
C13 C 0.1249(3) 0.4614(3) 0.6225(2) 0.0252(4) Uani 1 1 d .
H18 H 0.1334 0.4301 0.5502 0.030 Uiso 1 1 calc R
N1 N 0.5351(3) 0.7341(3) 0.35495(19) 0.0325(4) Uani 1 1 d .
N2 N 0.4454(4) 0.4627(3) 0.0235(2) 0.0424(5) Uani 1 1 d .
O1 O 0.3953(2) 0.6939(2) 0.56224(16) 0.0332(4) Uani 1 1 d .
O1S O 0.8259(3) 0.8154(3) 0.6016(2) 0.0463(5) Uani 1 1 d .
O2 O 0.5141(4) 0.8785(3) 0.7343(2) 0.0626(7) Uani 1 1 d .
O1W O 0.7089(13) 1.0634(6) 0.9597(4) 0.191(3) Uani 1 1 d G
H2WA H 0.8120 1.0630 0.9551 0.287 Uiso 1 1 d G
H2WB H 0.6177 1.0265 0.8901 0.287 Uiso 1 1 d G
O3 O -0.0928(3) 0.1257(2) 0.49685(19) 0.0421(5) Uani 1 1 d .
O4 O -0.2952(2) 0.0931(2) 0.58959(17) 0.0321(4) Uani 1 1 d .
O5 O 0.0944(3) 0.6026(2) 0.94677(18) 0.0481(5) Uani 1 1 d .
H5A H 0.1748 0.6990 0.9802 0.072 Uiso 1 1 calc R
Zn1 Zn 0.58704(4) 0.85703(3) 0.52119(3) 0.03367(12) 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
N1 C1 C2 122.4(3) . .
O1S C1S C2S 165.5(9) . .
C1 C2 C3 118.7(3) . .
C4 C3 C2 119.0(2) . .
C4 C3 N2 124.2(3) . .
C2 C3 N2 116.7(2) . .
C3 C4 C5 119.0(3) . .
N1 C5 C4 122.3(3) . .
O2 C6 O1 123.0(2) . .
O2 C6 C7 120.3(2) . .
O1 C6 C7 116.7(2) . .
C8 C7 C13 120.2(2) . .
C8 C7 C6 119.5(2) . .
C13 C7 C6 120.2(2) . .
C9 C8 C7 120.2(2) . .
O5 C9 C8 119.1(2) . .
O5 C9 C10 120.7(2) . .
C8 C9 C10 120.2(2) . .
C9 C10 C11 119.4(2) . .
C13 C11 C10 120.5(2) . .
C13 C11 C12 118.6(2) . .
C10 C11 C12 120.88(19) . .
O3 C12 O4 122.7(2) . .
O3 C12 C11 120.5(2) . .
O4 C12 C11 116.8(2) . .
C11 C13 C7 119.5(2) . .
C1 N1 C5 118.5(2) . .
C1 N1 Zn1 119.76(18) . .
C5 N1 Zn1 121.74(18) . .
N2 N2 C3 113.1(3) 2_665 .
C6 O1 Zn1 115.10(15) . .
C1S O1S Zn1 118.0(5) . .
C12 O4 Zn1 115.77(15) . 1_445
O1 Zn1 O4 125.35(7) . 1_665
O1 Zn1 N1 102.40(8) . .
O4 Zn1 N1 127.26(8) 1_665 .
O1 Zn1 O1S 97.88(8) . .
O4 Zn1 O1S 100.80(9) 1_665 .
N1 Zn1 O1S 92.56(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.335(3) .
C1 C2 1.379(4) .
C1S O1S 1.242(14) .
C1S C2S 1.561(14) .
C2 C3 1.381(4) .
C3 C4 1.373(4) .
C3 N2 1.431(3) .
C4 C5 1.378(4) .
C5 N1 1.336(4) .
C6 O2 1.234(3) .
C6 O1 1.266(3) .
C6 C7 1.506(3) .
C7 C8 1.384(3) .
C7 C13 1.387(3) .
C8 C9 1.382(3) .
C9 O5 1.369(3) .
C9 C10 1.387(3) .
C10 C11 1.392(3) .
C11 C13 1.387(3) .
C11 C12 1.499(3) .
C12 O3 1.231(3) .
C12 O4 1.291(3) .
N1 Zn1 2.034(2) .
N2 N2 1.238(5) 2_665
O1 Zn1 1.9455(16) .
O1S Zn1 2.079(2) .
O4 Zn1 1.9519(17) 1_445
Zn1 O4 1.9519(17) 1_665
