#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030129.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_7030129
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         'C20 H12 Co N2 O4'
_chemical_formula_sum            'C20 H12 Co N2 O4'
_chemical_formula_weight         403.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.151(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.867(4)
_cell_length_b                   8.0358(12)
_cell_length_c                   15.211(2)
_cell_measurement_reflns_used    1425
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.60
_cell_measurement_theta_min      2.65
_cell_volume                     3219.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -24
_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            7971
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0388
_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)+(0.0315P)²+3.6825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2195
_reflns_number_total             2890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31243c.txt
_cod_data_source_block           849594(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3219.7(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030129
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.374264(15) 0.62245(5) 0.56815(3) 0.02471(15) Uani 1 1 d .
O1 O 0.35589(9) 0.4142(3) 0.21760(16) 0.0423(6) Uani 1 1 d .
O2 O 0.42295(8) 0.4764(3) 0.18995(14) 0.0370(6) Uani 1 1 d .
O3 O 0.33421(9) 0.8224(3) 0.52169(17) 0.0392(6) Uani 1 1 d .
O4 O 0.39685(9) 0.9717(3) 0.62729(17) 0.0474(7) Uani 1 1 d .
N1 N 0.41896(9) 0.6275(3) 0.48974(16) 0.0249(6) Uani 1 1 d .
N2 N 0.32800(9) 1.4148(3) 0.50656(17) 0.0231(6) Uani 1 1 d .
C1 C 0.39993(11) 0.5591(4) 0.4030(2) 0.0270(7) Uani 1 1 d .
H1 H 0.3687 0.5058 0.3833 0.032 Uiso 1 1 calc R
C2 C 0.42332(12) 0.5611(4) 0.3390(2) 0.0260(7) Uani 1 1 d .
C3 C 0.39853(13) 0.4769(4) 0.2434(2) 0.0316(8) Uani 1 1 d .
C4 C 0.46869(12) 0.6421(4) 0.3666(2) 0.0302(8) Uani 1 1 d .
H4 H 0.4850 0.6466 0.3252 0.036 Uiso 1 1 calc R
C5 C 0.49079(11) 0.7190(4) 0.4577(2) 0.0277(7) Uani 1 1 d .
C6 C 0.53744(12) 0.8058(4) 0.4898(2) 0.0386(9) Uani 1 1 d .
H6 H 0.5541 0.8179 0.4492 0.046 Uiso 1 1 calc R
C7 C 0.55788(13) 0.8715(4) 0.5798(2) 0.0399(9) Uani 1 1 d .
H7 H 0.5887 0.9277 0.6005 0.048 Uiso 1 1 calc R
C8 C 0.53356(12) 0.8561(4) 0.6415(2) 0.0357(8) Uani 1 1 d .
H8 H 0.5484 0.9009 0.7032 0.043 Uiso 1 1 calc R
C9 C 0.48800(12) 0.7757(4) 0.6124(2) 0.0299(7) Uani 1 1 d .
H9 H 0.4719 0.7665 0.6542 0.036 Uiso 1 1 calc R
C10 C 0.46540(11) 0.7069(4) 0.5194(2) 0.0258(7) Uani 1 1 d .
C11 C 0.34819(11) 1.2697(4) 0.5438(2) 0.0259(7) Uani 1 1 d .
H11 H 0.3787 1.2717 0.5982 0.031 Uiso 1 1 calc R
C12 C 0.32760(11) 1.1133(4) 0.5086(2) 0.0234(7) Uani 1 1 d .
C13 C 0.35557(13) 0.9600(4) 0.5575(2) 0.0304(7) Uani 1 1 d .
C14 C 0.28288(11) 1.1094(4) 0.4288(2) 0.0279(7) Uani 1 1 d .
H14 H 0.2682 1.0077 0.4031 0.034 Uiso 1 1 calc R
C15 C 0.25883(11) 1.2579(4) 0.3850(2) 0.0261(7) Uani 1 1 d .
C16 C 0.21231(12) 1.2600(5) 0.3035(2) 0.0371(8) Uani 1 1 d .
H16 H 0.1969 1.1604 0.2756 0.045 Uiso 1 1 calc R
C17 C 0.18989(13) 1.4067(5) 0.2655(2) 0.0417(9) Uani 1 1 d .
H17 H 0.1593 1.4067 0.2111 0.050 Uiso 1 1 calc R
C18 C 0.21211(13) 1.5583(5) 0.3070(2) 0.0407(9) Uani 1 1 d .
H18 H 0.1959 1.6579 0.2809 0.049 Uiso 1 1 calc R
C19 C 0.25747(12) 1.5606(4) 0.3857(2) 0.0325(8) Uani 1 1 d .
H19 H 0.2722 1.6617 0.4125 0.039 Uiso 1 1 calc R
C20 C 0.28191(11) 1.4114(4) 0.4261(2) 0.0246(7) 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'
Co Co 0.3494 0.9721 '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
O3 Co1 O2 139.90(10) . 6_566
O3 Co1 N1 101.08(10) . .
O2 Co1 N1 100.07(9) 6_566 .
O3 Co1 N2 108.68(10) . 1_545
O2 Co1 N2 100.19(9) 6_566 1_545
N1 Co1 N2 100.91(9) . 1_545
C3 O2 Co1 103.4(2) . 6_565
C13 O3 Co1 116.8(2) . .
C1 N1 C10 117.9(3) . .
C1 N1 Co1 117.4(2) . .
C10 N1 Co1 124.51(19) . .
C11 N2 C20 117.0(3) . .
C11 N2 Co1 114.86(19) . 1_565
C20 N2 Co1 127.72(19) . 1_565
N1 C1 C2 124.7(3) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C4 C2 C1 117.9(3) . .
C4 C2 C3 122.2(3) . .
C1 C2 C3 119.9(3) . .
O1 C3 O2 122.4(3) . .
O1 C3 C2 120.7(3) . .
O2 C3 C2 116.9(3) . .
C2 C4 C5 120.2(3) . .
C2 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C10 118.3(3) . .
C4 C5 C6 122.7(3) . .
C10 C5 C6 119.0(3) . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 121.0(3) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 120.6(3) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.0(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N1 C10 C9 119.9(3) . .
N1 C10 C5 120.9(3) . .
C9 C10 C5 119.3(3) . .
N2 C11 C12 125.7(3) . .
N2 C11 H11 117.2 . .
C12 C11 H11 117.2 . .
C14 C12 C11 117.4(3) . .
C14 C12 C13 123.1(3) . .
C11 C12 C13 119.4(3) . .
O4 C13 O3 124.2(3) . .
O4 C13 C12 120.1(3) . .
O3 C13 C12 115.7(3) . .
C12 C14 C15 120.5(3) . .
C12 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C14 C15 C16 122.5(3) . .
C14 C15 C20 118.5(3) . .
C16 C15 C20 119.0(3) . .
C17 C16 C15 120.3(3) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.9(3) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 120.3(3) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 120.2(3) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
N2 C20 C19 119.9(3) . .
N2 C20 C15 120.8(3) . .
C19 C20 C15 119.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.936(2) .
Co1 O2 1.977(2) 6_566
Co1 N1 2.085(2) .
Co1 N2 2.103(2) 1_545
O1 C3 1.236(4) .
O2 C3 1.275(4) .
O2 Co1 1.977(2) 6_565
O3 C13 1.275(4) .
O4 C13 1.233(4) .
N1 C1 1.324(4) .
N1 C10 1.383(4) .
N2 C11 1.323(4) .
N2 C20 1.392(4) .
N2 Co1 2.103(2) 1_565
C1 C2 1.394(4) .
C1 H1 0.9300 .
C2 C4 1.366(4) .
C2 C3 1.495(4) .
C4 C5 1.409(4) .
C4 H4 0.9300 .
C5 C10 1.410(4) .
C5 C6 1.414(4) .
C6 C7 1.356(5) .
C6 H6 0.9300 .
C7 C8 1.388(5) .
C7 H7 0.9300 .
C8 C9 1.366(4) .
C8 H8 0.9300 .
C9 C10 1.407(4) .
C9 H9 0.9300 .
C11 C12 1.400(4) .
C11 H11 0.9300 .
C12 C14 1.363(4) .
C12 C13 1.494(4) .
C14 C15 1.404(4) .
C14 H14 0.9300 .
C15 C16 1.407(4) .
C15 C20 1.419(4) .
C16 C17 1.355(5) .
C16 H16 0.9300 .
C17 C18 1.402(5) .
C17 H17 0.9300 .
C18 C19 1.365(4) .
C18 H18 0.9300 .
C19 C20 1.400(4) .
C19 H19 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O2 Co1 O3 C13 41.3(3) 6_566
N1 Co1 O3 C13 -79.3(2) .
N2 Co1 O3 C13 175.1(2) 1_545
O3 Co1 N1 C1 -86.7(2) .
O2 Co1 N1 C1 127.6(2) 6_566
N2 Co1 N1 C1 25.0(2) 1_545
O3 Co1 N1 C10 88.7(2) .
O2 Co1 N1 C10 -57.0(2) 6_566
N2 Co1 N1 C10 -159.6(2) 1_545
C10 N1 C1 C2 0.0(4) .
Co1 N1 C1 C2 175.7(2) .
N1 C1 C2 C4 -1.4(5) .
N1 C1 C2 C3 178.9(3) .
Co1 O2 C3 O1 4.6(4) 6_565
Co1 O2 C3 C2 -173.9(2) 6_565
C4 C2 C3 O1 -175.0(3) .
C1 C2 C3 O1 4.6(5) .
C4 C2 C3 O2 3.5(5) .
C1 C2 C3 O2 -176.8(3) .
C1 C2 C4 C5 0.7(4) .
C3 C2 C4 C5 -179.6(3) .
C2 C4 C5 C10 1.2(5) .
C2 C4 C5 C6 -179.5(3) .
C4 C5 C6 C7 -177.3(3) .
C10 C5 C6 C7 2.0(5) .
C5 C6 C7 C8 -0.4(5) .
C6 C7 C8 C9 -0.7(5) .
C7 C8 C9 C10 0.3(5) .
C1 N1 C10 C9 -177.5(3) .
Co1 N1 C10 C9 7.1(4) .
C1 N1 C10 C5 2.0(4) .
Co1 N1 C10 C5 -173.4(2) .
C8 C9 C10 N1 -179.2(3) .
C8 C9 C10 C5 1.3(5) .
C4 C5 C10 N1 -2.6(4) .
C6 C5 C10 N1 178.0(3) .
C4 C5 C10 C9 176.9(3) .
C6 C5 C10 C9 -2.4(4) .
C20 N2 C11 C12 1.0(4) .
Co1 N2 C11 C12 -172.5(2) 1_565
N2 C11 C12 C14 0.1(4) .
N2 C11 C12 C13 178.7(3) .
Co1 O3 C13 O4 -9.7(4) .
Co1 O3 C13 C12 169.51(19) .
C14 C12 C13 O4 177.2(3) .
C11 C12 C13 O4 -1.3(4) .
C14 C12 C13 O3 -2.0(4) .
C11 C12 C13 O3 179.5(3) .
C11 C12 C14 C15 -0.4(4) .
C13 C12 C14 C15 -178.9(3) .
C12 C14 C15 C16 -179.0(3) .
C12 C14 C15 C20 -0.4(4) .
C14 C15 C16 C17 178.1(3) .
C20 C15 C16 C17 -0.5(5) .
C15 C16 C17 C18 -0.8(5) .
C16 C17 C18 C19 1.4(5) .
C17 C18 C19 C20 -0.7(5) .
C11 N2 C20 C19 177.2(3) .
Co1 N2 C20 C19 -10.3(4) 1_565
C11 N2 C20 C15 -1.8(4) .
Co1 N2 C20 C15 170.7(2) 1_565
C18 C19 C20 N2 -179.6(3) .
C18 C19 C20 C15 -0.6(5) .
C14 C15 C20 N2 1.5(4) .
C16 C15 C20 N2 -179.8(3) .
C14 C15 C20 C19 -177.5(3) .
C16 C15 C20 C19 1.2(4) .
