#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030130.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_7030130
loop_
_publ_author_name
'Wang, Ming-Fang'
'Hong, Xu-Jia'
'Zhan, Qing-Guang'
'Jin, Hong-Guang'
'Liu, Yi-Ting'
'Zheng, Zhi-Peng'
'Xu, Shi-Hai'
'Cai, Yue-Peng'
_publ_section_title
;
 Temperature-/solvent-dependent low-dimensional compounds based on
 quinoline-2,3-dicarboxylic acid: structures and fluorescent properties.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11898
_journal_page_last               11906
_journal_paper_doi               10.1039/c2dt31243c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C22 H16 N2 O10 Zn'
_chemical_formula_sum            'C22 H16 N2 O10 Zn'
_chemical_formula_weight         533.76
_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                110.466(4)
_cell_angle_beta                 98.320(4)
_cell_angle_gamma                111.664(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4062(17)
_cell_length_b                   9.136(2)
_cell_length_c                   9.415(3)
_cell_measurement_reflns_used    631
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.43
_cell_volume                     526.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2731
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1861
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0544
_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)+(0.0492P)²+1.9264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                1581
_reflns_number_total             1899
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31243c.txt
_cod_data_source_block           849595(4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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_cell_volume        526.6(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030130
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 0.0000 0.0000 0.5000 0.0363(3) Uani 1 2 d S
O2 O 0.0983(5) 0.2570(4) 0.6464(4) 0.0325(8) Uani 1 1 d .
O1 O 0.1960(6) 0.5253(4) 0.6762(4) 0.0432(10) Uani 1 1 d .
O4 O 0.3057(6) 0.7025(4) 0.5402(4) 0.0422(9) Uani 1 1 d .
H4 H 0.2633 0.6359 0.5837 0.063 Uiso 1 1 d R
O5 O 0.3837(6) 0.6805(4) 0.3209(5) 0.0462(10) Uani 1 1 d .
O3 O -0.2783(5) -0.0151(4) 0.3924(4) 0.0320(8) Uani 1 1 d D
H3A H -0.3731 -0.1031 0.3847 0.048 Uiso 1 1 calc RD
N1 N 0.1558(5) 0.1433(4) 0.3707(4) 0.0220(8) Uani 1 1 d .
C1 C 0.1601(7) 0.3690(6) 0.5961(5) 0.0273(10) Uani 1 1 d .
C4 C 0.3223(7) 0.6138(6) 0.4060(6) 0.0313(11) Uani 1 1 d .
C3 C 0.2644(7) 0.4190(5) 0.3524(5) 0.0240(10) Uani 1 1 d .
C2 C 0.1940(7) 0.3117(5) 0.4325(5) 0.0227(9) Uani 1 1 d .
C11 C 0.1915(7) 0.0699(5) 0.2306(5) 0.0234(9) Uani 1 1 d .
C10 C 0.1699(8) -0.1037(6) 0.1731(6) 0.0302(11) Uani 1 1 d .
H10 H 0.1345 -0.1673 0.2317 0.036 Uiso 1 1 calc R
C9 C 0.2015(8) -0.1766(6) 0.0313(6) 0.0343(11) Uani 1 1 d .
H9 H 0.1874 -0.2901 -0.0058 0.041 Uiso 1 1 calc R
C8 C 0.2549(8) -0.0836(7) -0.0597(6) 0.0348(12) Uani 1 1 d .
H8 H 0.2725 -0.1369 -0.1572 0.042 Uiso 1 1 calc R
C7 C 0.2812(7) 0.0842(6) -0.0057(6) 0.0315(11) Uani 1 1 d .
H7 H 0.3171 0.1455 -0.0662 0.038 Uiso 1 1 calc R
C6 C 0.2540(7) 0.1656(6) 0.1420(5) 0.0264(10) Uani 1 1 d .
C5 C 0.2878(7) 0.3406(6) 0.2079(6) 0.0285(10) Uani 1 1 d .
H5 H 0.3276 0.4058 0.1512 0.034 Uiso 1 1 calc R
H3B H -0.272(8) 0.085(3) 0.414(7) 0.06(2) Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
O2 Zn1 O2 180.0(3) 2_556 .
O2 Zn1 O3 89.76(14) 2_556 2_556
O2 Zn1 O3 90.24(14) . 2_556
O2 Zn1 O3 90.24(14) 2_556 .
O2 Zn1 O3 89.76(14) . .
O3 Zn1 O3 180.00(9) 2_556 .
O2 Zn1 N1 75.24(13) 2_556 2_556
O2 Zn1 N1 104.76(13) . 2_556
O3 Zn1 N1 90.74(13) 2_556 2_556
O3 Zn1 N1 89.26(13) . 2_556
O2 Zn1 N1 104.76(13) 2_556 .
O2 Zn1 N1 75.24(13) . .
O3 Zn1 N1 89.26(13) 2_556 .
O3 Zn1 N1 90.74(13) . .
N1 Zn1 N1 180.0 2_556 .
C1 O2 Zn1 120.1(3) . .
C4 O4 H4 108.7 . .
Zn1 O3 H3A 109.5 . .
Zn1 O3 H3B 112(4) . .
H3A O3 H3B 128.6 . .
C2 N1 C11 120.4(4) . .
C2 N1 Zn1 113.4(3) . .
C11 N1 Zn1 125.7(3) . .
O2 C1 O1 121.6(4) . .
O2 C1 C2 117.8(4) . .
O1 C1 C2 120.6(4) . .
O5 C4 O4 121.8(4) . .
O5 C4 C3 118.6(4) . .
O4 C4 C3 119.6(4) . .
C5 C3 C2 116.9(4) . .
C5 C3 C4 113.7(4) . .
C2 C3 C4 129.4(4) . .
N1 C2 C3 121.8(4) . .
N1 C2 C1 111.2(4) . .
C3 C2 C1 127.0(4) . .
N1 C11 C6 120.9(4) . .
N1 C11 C10 120.4(4) . .
C6 C11 C10 118.7(4) . .
C9 C10 C11 119.7(4) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
C10 C9 C8 121.3(4) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C7 C8 C9 120.2(4) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C7 C6 120.2(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C5 C6 C7 123.0(4) . .
C5 C6 C11 117.2(4) . .
C7 C6 C11 119.8(4) . .
C3 C5 C6 122.5(4) . .
C3 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.031(3) 2_556
Zn1 O2 2.031(3) .
Zn1 O3 2.093(3) 2_556
Zn1 O3 2.093(3) .
Zn1 N1 2.221(3) 2_556
Zn1 N1 2.221(3) .
O2 C1 1.240(5) .
O1 C1 1.260(5) .
O4 C4 1.293(6) .
O4 H4 0.8406 .
O5 C4 1.209(6) .
O3 H3A 0.8200 .
O3 H3B 0.849(18) .
N1 C2 1.338(5) .
N1 C11 1.368(6) .
C1 C2 1.534(6) .
C4 C3 1.533(6) .
C3 C5 1.368(6) .
C3 C2 1.434(6) .
C11 C6 1.414(6) .
C11 C10 1.421(6) .
C10 C9 1.365(7) .
C10 H10 0.9300 .
C9 C8 1.403(7) .
C9 H9 0.9300 .
C8 C7 1.362(7) .
C8 H8 0.9300 .
C7 C6 1.412(7) .
C7 H7 0.9300 .
C6 C5 1.404(6) .
C5 H5 0.9300 .
