#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:09:53 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227069.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_7227069
loop_
_publ_author_name
'Tarai, Arup'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Quaternary and senary sub-assemblies in cocrystals and salts of
 quinoline-4-carbaldoxime with aromatic carboxylic acids
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9095
_journal_paper_doi               10.1039/C6CE02170K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C10 H9 N2 O, C7 H5 O4, H2 O'
_chemical_formula_sum            'C17 H16 N2 O6'
_chemical_formula_weight         344.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.540(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9671(9)
_cell_length_b                   7.0737(4)
_cell_length_c                   15.0978(9)
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.90
_cell_measurement_theta_min      2.72
_cell_volume                     1588.04(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19942
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0541
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1584
_reflns_number_total             2847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02170k2.cif
_cod_data_source_block           gsd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7227063--7227069.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7227069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C12 C 0.72629(18) 0.2051(4) 0.41331(18) 0.0380(7) Uani 1 1 d .
C17 C 0.81884(18) 0.1942(3) 0.44112(17) 0.0375(7) Uani 1 1 d .
C10 C 0.76911(18) 0.1909(4) 1.04479(17) 0.0382(7) Uani 1 1 d .
C2 C 0.65691(19) 0.1272(3) 0.91844(17) 0.0374(7) Uani 1 1 d .
C5 C 0.8586(2) 0.2137(4) 1.0834(2) 0.0490(8) Uani 1 1 d .
H5 H 0.8711 0.2391 1.1440 0.059 Uiso 1 1 calc R
C14 C 0.69911(19) 0.1259(4) 0.56394(18) 0.0459(7) Uani 1 1 d .
H14 H 0.6588 0.1059 0.6056 0.055 Uiso 1 1 calc R
C4 C 0.6157(2) 0.1847(4) 1.06513(18) 0.0456(7) Uani 1 1 d .
H4 H 0.5714 0.1946 1.1034 0.055 Uiso 1 1 calc R
C9 C 0.74892(17) 0.1497(4) 0.95309(17) 0.0364(7) Uani 1 1 d .
C16 C 0.85101(18) 0.1453(4) 0.52742(17) 0.0415(7) Uani 1 1 d .
H16 H 0.9126 0.1355 0.5440 0.050 Uiso 1 1 calc R
C11 C 0.6914(2) 0.2487(4) 0.31979(19) 0.0425(7) Uani 1 1 d .
C13 C 0.66835(19) 0.1703(4) 0.47756(18) 0.0436(7) Uani 1 1 d .
H13 H 0.6066 0.1775 0.4611 0.052 Uiso 1 1 calc R
C3 C 0.59121(19) 0.1472(4) 0.97579(18) 0.0444(7) Uani 1 1 d .
H3 H 0.5308 0.1353 0.9541 0.053 Uiso 1 1 calc R
C15 C 0.79146(19) 0.1108(4) 0.58894(18) 0.0418(7) Uani 1 1 d .
C8 C 0.8223(2) 0.1350(4) 0.90127(19) 0.0498(8) Uani 1 1 d .
H8 H 0.8115 0.1086 0.8407 0.060 Uiso 1 1 calc R
C6 C 0.9267(2) 0.1981(4) 1.0309(2) 0.0580(9) Uani 1 1 d .
H6 H 0.9859 0.2134 1.0560 0.070 Uiso 1 1 calc R
C1 C 0.6298(2) 0.0845(4) 0.82403(17) 0.0491(8) Uani 1 1 d .
H1 H 0.6685 0.1079 0.7813 0.059 Uiso 1 1 calc R
C7 C 0.9083(2) 0.1595(4) 0.9399(2) 0.0560(8) Uani 1 1 d .
H7 H 0.9556 0.1503 0.9051 0.067 Uiso 1 1 calc R
O4 O 0.87998(12) 0.2324(3) 0.38260(13) 0.0580(6) Uani 1 1 d .
H4A H 0.8533 0.2637 0.3344 0.087 Uiso 1 1 calc R
O5 O 0.81896(13) 0.0604(3) 0.67452(11) 0.0591(6) Uani 1 1 d .
H5A H 0.8737 0.0460 0.6808 0.089 Uiso 1 1 calc R
O3 O 0.74860(13) 0.2989(3) 0.26745(12) 0.0557(6) Uani 1 1 d .
O2 O 0.60930(13) 0.2361(3) 0.29461(13) 0.0598(6) Uani 1 1 d .
O6 O 1.00309(17) 0.9953(4) 0.29525(18) 0.0791(7) Uani 1 1 d D
O1 O 0.53439(14) -0.0103(3) 0.71116(11) 0.0710(7) Uani 1 1 d .
H1A H 0.4889 -0.0744 0.7000 0.107 Uiso 1 1 calc R
N2 N 0.70106(16) 0.2068(3) 1.09701(16) 0.0426(6) Uani 1 1 d D
N1 N 0.55184(17) 0.0144(3) 0.80212(14) 0.0508(7) Uani 1 1 d .
H2 H 0.7133(19) 0.236(4) 1.1561(13) 0.073(10) Uiso 1 1 d D
H6A H 0.9652(16) 0.923(4) 0.2631(17) 0.072(11) Uiso 1 1 d D
H6B H 0.966(2) 1.068(5) 0.317(2) 0.128(19) 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'
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
C13 C12 C17 116.9(2)
C13 C12 C11 121.4(3)
C17 C12 C11 121.7(3)
O4 C17 C16 118.1(2)
O4 C17 C12 120.4(2)
C16 C17 C12 121.5(3)
N2 C10 C5 119.3(3)
N2 C10 C9 119.6(2)
C5 C10 C9 121.1(3)
C3 C2 C9 118.9(2)
C3 C2 C1 119.3(3)
C9 C2 C1 121.9(2)
C6 C5 C10 119.2(3)
C13 C14 C15 119.4(3)
N2 C4 C3 121.0(3)
C10 C9 C8 117.5(3)
C10 C9 C2 118.2(2)
C8 C9 C2 124.4(3)
C15 C16 C17 119.8(3)
O2 C11 O3 122.4(3)
O2 C11 C12 120.2(3)
O3 C11 C12 117.3(3)
C14 C13 C12 122.3(3)
C4 C3 C2 120.0(3)
O5 C15 C16 122.5(2)
O5 C15 C14 117.5(2)
C16 C15 C14 120.0(3)
C7 C8 C9 120.4(3)
C5 C6 C7 120.7(3)
N1 C1 C2 118.4(3)
C8 C7 C6 121.1(3)
C4 N2 C10 122.3(2)
C1 N1 O1 111.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C12 C13 1.395(3)
C12 C17 1.403(4)
C12 C11 1.481(4)
C17 O4 1.369(3)
C17 C16 1.381(3)
C10 N2 1.362(3)
C10 C5 1.407(4)
C10 C9 1.413(3)
C2 C3 1.389(4)
C2 C9 1.425(4)
C2 C1 1.468(3)
C5 C6 1.365(4)
C14 C13 1.369(3)
C14 C15 1.395(4)
C4 N2 1.322(3)
C4 C3 1.383(4)
C9 C8 1.423(4)
C16 C15 1.380(3)
C11 O2 1.248(3)
C11 O3 1.279(3)
C15 O5 1.358(3)
C8 C7 1.362(4)
C6 C7 1.397(4)
C1 N1 1.276(3)
O1 N1 1.380(2)
