#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:09:53 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227066.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_7227066
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 O3'
_chemical_formula_sum            'C17 H14 N2 O4'
_chemical_formula_weight         310.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.874(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0241(15)
_cell_length_b                   11.982(2)
_cell_length_c                   14.549(2)
_cell_measurement_reflns_used    1052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.21
_cell_volume                     1497.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    0.0597
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3384
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0928
_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)+(0.0100P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1945
_reflns_number_gt                1114
_reflns_number_total             2690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02170k2.cif
_cod_data_source_block           exp_2508
_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/c'
_cod_database_code               7227066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O3 O 0.4949(6) 0.3538(4) 0.3721(4) 0.0760(15) Uani 1 1 d .
O2 O 0.3522(5) 0.5045(4) 0.3173(4) 0.0739(14) Uani 1 1 d .
C9 C 0.7431(7) 0.7797(5) 0.4809(4) 0.0453(15) Uani 1 1 d .
C13 C 0.2625(10) 0.2075(6) 0.2744(5) 0.080(3) Uani 1 1 d .
H13 H 0.3557 0.1752 0.3110 0.096 Uiso 1 1 calc R
N2 N 0.6049(8) 0.6082(5) 0.4255(5) 0.0617(15) Uani 1 1 d D
C2 C 0.8743(8) 0.7143(5) 0.5321(5) 0.0545(17) Uani 1 1 d .
O1 O 1.2751(6) 0.7733(5) 0.6439(5) 0.1001(19) Uani 1 1 d .
H1 H 1.3544 0.7397 0.6443 0.150 Uiso 1 1 calc R
C12 C 0.2400(7) 0.3270(5) 0.2650(4) 0.0479(15) Uani 1 1 d .
C10 C 0.6082(8) 0.7233(5) 0.4267(5) 0.0538(17) Uani 1 1 d .
C3 C 0.8633(8) 0.5983(5) 0.5281(5) 0.0592(18) Uani 1 1 d .
H3 H 0.9482 0.5548 0.5613 0.071 Uiso 1 1 calc R
C17 C 0.1022(9) 0.3728(6) 0.2081(5) 0.0613(18) Uani 1 1 d .
C11 C 0.3720(8) 0.3978(6) 0.3209(5) 0.0583(18) Uani 1 1 d .
C7 C 0.6133(9) 0.9527(6) 0.4259(5) 0.073(2) Uani 1 1 d .
H7 H 0.6134 1.0303 0.4248 0.088 Uiso 1 1 calc R
N1 N 1.1463(7) 0.7106(5) 0.5958(4) 0.0728(17) Uani 1 1 d .
C8 C 0.7422(9) 0.8971(5) 0.4784(5) 0.0625(19) Uani 1 1 d .
H8 H 0.8304 0.9367 0.5128 0.075 Uiso 1 1 calc R
O4 O 0.0833(7) 0.4809(5) 0.1946(5) 0.112(2) Uani 1 1 d .
H4 H 0.1581 0.5138 0.2311 0.167 Uiso 1 1 calc R
C4 C 0.7271(9) 0.5483(6) 0.4751(5) 0.0636(19) Uani 1 1 d .
H4A H 0.7203 0.4708 0.4739 0.076 Uiso 1 1 calc R
C5 C 0.4735(8) 0.7816(6) 0.3732(5) 0.0645(19) Uani 1 1 d .
H5 H 0.3835 0.7438 0.3389 0.077 Uiso 1 1 calc R
C14 C 0.1329(11) 0.1447(7) 0.2239(6) 0.082(2) Uani 1 1 d .
H14 H 0.1405 0.0674 0.2278 0.098 Uiso 1 1 calc R
C6 C 0.4797(9) 0.8943(7) 0.3734(5) 0.074(2) Uani 1 1 d .
H6 H 0.3928 0.9343 0.3376 0.089 Uiso 1 1 calc R
C16 C -0.0245(8) 0.3049(7) 0.1583(5) 0.076(2) Uani 1 1 d .
H16 H -0.1173 0.3361 0.1200 0.091 Uiso 1 1 calc R
C1 C 1.0214(8) 0.7673(6) 0.5835(5) 0.066(2) Uani 1 1 d .
H1A H 1.0247 0.8399 0.6067 0.080 Uiso 1 1 calc R
C15 C -0.0069(10) 0.1912(7) 0.1682(6) 0.082(2) Uani 1 1 d .
H15 H -0.0897 0.1447 0.1372 0.098 Uiso 1 1 calc R
H2A H 0.519(5) 0.582(6) 0.386(4) 0.10(3) 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'
F F 0.0171 0.0103 '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
C10 C9 C8 118.0(6)
C10 C9 C2 117.8(5)
C8 C9 C2 124.1(6)
C14 C13 C12 114.4(8)
C4 N2 C10 121.5(7)
C3 C2 C9 119.3(6)
C3 C2 C1 120.0(6)
C9 C2 C1 120.6(6)
C17 C12 C13 121.7(6)
C17 C12 C11 121.7(6)
C13 C12 C11 116.6(6)
N2 C10 C9 120.0(6)
N2 C10 C5 118.5(7)
C9 C10 C5 121.5(6)
C4 C3 C2 119.9(7)
O4 C17 C12 122.3(7)
O4 C17 C16 116.4(7)
C12 C17 C16 121.3(7)
O3 C11 O2 122.0(7)
O3 C11 C12 120.1(6)
O2 C11 C12 117.8(6)
C8 C7 C6 120.6(7)
C1 N1 O1 110.5(6)
C7 C8 C9 120.2(7)
N2 C4 C3 121.4(7)
C6 C5 C10 117.7(7)
C15 C14 C13 123.8(8)
C5 C6 C7 121.9(7)
C15 C16 C17 118.0(8)
N1 C1 C2 117.7(6)
C16 C15 C14 120.9(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O3 C11 1.247(8)
O2 C11 1.290(7)
C9 C10 1.404(8)
C9 C8 1.408(8)
C9 C2 1.425(8)
C13 C14 1.395(10)
C13 C12 1.447(9)
N2 C4 1.328(9)
N2 C10 1.379(8)
C2 C3 1.394(8)
C2 C1 1.455(9)
O1 N1 1.381(7)
C12 C17 1.379(9)
C12 C11 1.485(9)
C10 C5 1.412(9)
C3 C4 1.372(9)
C17 O4 1.314(8)
C17 C16 1.409(9)
C7 C8 1.354(9)
C7 C6 1.400(10)
N1 C1 1.281(8)
C5 C6 1.351(9)
C14 C15 1.390(10)
C16 C15 1.374(10)
