#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180007 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/01/7030127.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_7030127
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 Co N2 O10'
_chemical_formula_sum            'C22 H16 Co N2 O10'
_chemical_formula_weight         527.30
_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                110.547(4)
_cell_angle_beta                 98.240(4)
_cell_angle_gamma                111.630(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3968(14)
_cell_length_b                   9.1349(18)
_cell_length_c                   9.410(3)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      2.43
_cell_volume                     525.6(2)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2735
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.8790
_exptl_absorpt_correction_T_min  0.8031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             269
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0645
_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)+(0.0478P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                1238
_reflns_number_total             1846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31243c.txt
_cod_data_source_block           849592(1)
_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_sg_symbol_H-M      P-1
_cod_database_code               7030127
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
Co1 Co 0.5000 0.0000 0.5000 0.0338(4) Uani 1 2 d S
O1 O 0.6953(6) 0.5265(4) 0.6756(4) 0.0484(11) Uani 1 1 d .
O2 O 0.5989(5) 0.2568(4) 0.6459(4) 0.0405(10) Uani 1 1 d .
O3 O 0.2209(5) -0.0147(4) 0.3943(4) 0.0418(10) Uani 1 1 d .
H3B H 0.1993 0.0843 0.4284 0.063 Uiso 1 1 d R
H3A H 0.1186 -0.1203 0.3132 0.063 Uiso 1 1 d R
O4 O 0.8061(6) 0.7039(4) 0.5405(5) 0.0493(11) Uani 1 1 d .
H4 H 0.7618 0.6402 0.5836 0.074 Uiso 1 1 calc R
O5 O 0.8835(6) 0.6808(5) 0.3207(5) 0.0536(11) Uani 1 1 d .
N1 N 0.6565(6) 0.1453(5) 0.3714(5) 0.0286(10) Uani 1 1 d .
C1 C 0.6591(8) 0.3682(7) 0.5956(6) 0.0331(13) Uani 1 1 d .
C2 C 0.6952(7) 0.3122(6) 0.4321(6) 0.0288(12) Uani 1 1 d .
C3 C 0.7648(7) 0.4202(6) 0.3538(6) 0.0300(12) Uani 1 1 d .
C4 C 0.8204(8) 0.6125(7) 0.4042(7) 0.0370(13) Uani 1 1 d .
C5 C 0.7893(7) 0.3414(7) 0.2079(6) 0.0347(13) Uani 1 1 d .
H5 H 0.8304 0.4068 0.1516 0.042 Uiso 1 1 calc R
C6 C 0.7546(7) 0.1674(7) 0.1424(6) 0.0312(12) Uani 1 1 d .
C7 C 0.7823(8) 0.0862(7) -0.0062(6) 0.0400(14) Uani 1 1 d .
H7 H 0.8189 0.1471 -0.0669 0.048 Uiso 1 1 calc R
C8 C 0.7548(8) -0.0815(7) -0.0585(6) 0.0417(15) Uani 1 1 d .
H8 H 0.7718 -0.1351 -0.1563 0.050 Uiso 1 1 calc R
C9 C 0.7013(8) -0.1760(7) 0.0308(6) 0.0416(14) Uani 1 1 d .
H9 H 0.6870 -0.2896 -0.0069 0.050 Uiso 1 1 calc R
C10 C 0.6699(8) -0.1024(7) 0.1731(6) 0.0372(14) Uani 1 1 d .
H10 H 0.6340 -0.1659 0.2317 0.045 Uiso 1 1 calc R
C11 C 0.6924(7) 0.0709(6) 0.2306(6) 0.0285(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'
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'
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 Co1 O2 180.00(14) 2_656 .
O2 Co1 O3 90.32(14) 2_656 .
O2 Co1 O3 89.68(14) . .
O2 Co1 O3 89.68(14) 2_656 2_656
O2 Co1 O3 90.32(14) . 2_656
O3 Co1 O3 180.000(1) . 2_656
O2 Co1 N1 74.65(14) 2_656 2_656
O2 Co1 N1 105.35(14) . 2_656
O3 Co1 N1 88.96(14) . 2_656
O3 Co1 N1 91.04(14) 2_656 2_656
O2 Co1 N1 105.35(14) 2_656 .
O2 Co1 N1 74.65(14) . .
O3 Co1 N1 91.04(14) . .
O3 Co1 N1 88.96(14) 2_656 .
N1 Co1 N1 180.0 2_656 .
C1 O2 Co1 120.4(3) . .
Co1 O3 H3B 120.0 . .
Co1 O3 H3A 120.0 . .
H3B O3 H3A 120.0 . .
C4 O4 H4 109.5 . .
C2 N1 C11 120.3(4) . .
C2 N1 Co1 114.2(3) . .
C11 N1 Co1 125.2(3) . .
O2 C1 O1 122.2(5) . .
O2 C1 C2 118.0(4) . .
O1 C1 C2 119.7(5) . .
N1 C2 C3 122.9(5) . .
N1 C2 C1 110.4(4) . .
C3 C2 C1 126.7(4) . .
C5 C3 C2 116.4(5) . .
C5 C3 C4 112.8(5) . .
C2 C3 C4 130.8(5) . .
O5 C4 O4 120.7(5) . .
O5 C4 C3 119.8(5) . .
O4 C4 C3 119.4(5) . .
C3 C5 C6 122.2(5) . .
C3 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C11 117.8(5) . .
C5 C6 C7 122.6(5) . .
C11 C6 C7 119.7(5) . .
C8 C7 C6 119.1(5) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 121.8(5) . .
C7 C8 H8 119.1 . .
C9 C8 H8 119.1 . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 119.7(5) . .
C9 C10 H10 120.2 . .
C11 C10 H10 120.2 . .
N1 C11 C6 120.3(4) . .
N1 C11 C10 120.4(5) . .
C6 C11 C10 119.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.027(3) 2_656
Co1 O2 2.027(3) .
Co1 O3 2.093(3) .
Co1 O3 2.093(3) 2_656
Co1 N1 2.228(4) 2_656
Co1 N1 2.228(4) .
O1 C1 1.274(5) .
O2 C1 1.234(6) .
O3 H3B 0.9299 .
O3 H3A 0.9300 .
O4 C4 1.306(6) .
O4 H4 0.8200 .
O5 C4 1.208(6) .
N1 C2 1.324(5) .
N1 C11 1.375(6) .
C1 C2 1.539(7) .
C2 C3 1.423(7) .
C3 C5 1.382(7) .
C3 C4 1.519(7) .
C5 C6 1.393(6) .
C5 H5 0.9300 .
C6 C11 1.414(7) .
C6 C7 1.419(7) .
C7 C8 1.357(7) .
C7 H7 0.9300 .
C8 C9 1.401(7) .
C8 H8 0.9300 .
C9 C10 1.367(7) .
C9 H9 0.9300 .
C10 C11 1.416(6) .
C10 H10 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3B O4 0.93 1.87 2.777(5) 164.7 2_666
O3 H3A O5 0.93 2.03 2.735(5) 131.2 1_445
O4 H4 O1 0.82 1.56 2.383(5) 175.4 .
