#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201419.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_7201419
loop_
_publ_author_name
'Singh, Devendra'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Different solvates of two isomeric dicarboxylic acids with pyridine
 and quinoline
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2688
_journal_paper_doi               10.1039/b911084d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C55 H35 N5 O8'
_chemical_formula_weight         893.88
_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                101.006(4)
_cell_angle_beta                 98.361(4)
_cell_angle_gamma                95.640(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5934(5)
_cell_length_b                   9.3850(7)
_cell_length_c                   15.9125(11)
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    296(2)
_cell_volume                     1091.99(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15800
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0490
_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)+(0.0603P)²+0.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2493
_reflns_number_total             3918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911084d.txt
_cod_data_source_block           ndmbaqin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201419
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.493(2) 0.3962(17) 0.0815(9) 0.123(4) Uani 0.50 1 d P A 2
C28 C 0.4938(16) 0.3786(11) 0.0819(6) 0.047(2) Uani 0.50 1 d P A 1
H28 H 0.5373 0.3802 0.1399 0.056 Uiso 0.50 1 calc PR A 1
C12 C 1.0598(2) 0.4877(2) 0.11549(13) 0.0441(5) Uani 1 1 d . . .
C11 C 0.9886(2) 0.44825(19) 0.02625(12) 0.0406(4) Uani 1 1 d . . .
C13 C 1.1511(3) 0.6245(2) 0.15057(13) 0.0512(5) Uani 1 1 d . . .
H13 H 1.1985 0.6493 0.2095 0.061 Uiso 1 1 calc R . .
C9 C 0.8714(3) 0.1979(2) 0.04280(14) 0.0500(5) Uani 1 1 d . . .
C10 C 0.8957(2) 0.3075(2) -0.01170(13) 0.0433(5) Uani 1 1 d . . .
C8 C 1.0342(3) 0.3815(2) 0.17175(14) 0.0488(5) Uani 1 1 d . . .
C6 C 0.8999(3) 0.1440(2) 0.18826(13) 0.0495(5) Uani 1 1 d . . .
C2 C 0.9947(3) -0.0147(2) 0.28225(13) 0.0498(5) Uani 1 1 d . . .
C7 C 1.0328(3) 0.0757(2) 0.22478(13) 0.0508(5) Uani 1 1 d . . .
H7 H 1.1479 0.0890 0.2116 0.061 Uiso 1 1 calc R . .
C3 C 0.8223(3) -0.0343(2) 0.29907(15) 0.0622(6) Uani 1 1 d . . .
H3 H 0.7957 -0.0946 0.3368 0.075 Uiso 1 1 calc R . .
C1 C 1.1439(3) -0.0812(2) 0.32468(15) 0.0566(6) Uani 1 1 d . . .
C5 C 0.7279(3) 0.1235(2) 0.20611(15) 0.0617(6) Uani 1 1 d . . .
H5 H 0.6385 0.1706 0.1809 0.074 Uiso 1 1 calc R . .
C4 C 0.6891(3) 0.0330(3) 0.26149(16) 0.0694(7) Uani 1 1 d . . .
H4 H 0.5731 0.0177 0.2733 0.083 Uiso 1 1 calc R . .
O3 O 0.7957(2) 0.07490(16) 0.01376(10) 0.0708(5) Uani 1 1 d . . .
O4 O 1.0900(2) 0.41047(16) 0.24892(10) 0.0692(5) Uani 1 1 d . . .
O2 O 1.2923(2) -0.07327(17) 0.30533(10) 0.0695(5) Uani 1 1 d . . .
O1 O 1.0991(2) -0.1489(2) 0.38493(12) 0.0822(5) Uani 1 1 d . . .
H1 H 1.1891 -0.1729 0.4109 0.123 Uiso 1 1 calc R . .
N3 N 0.3792(3) 0.7740(2) 0.47401(13) 0.0718(6) Uani 1 1 d . . .
C18 C 0.5167(3) 0.6586(3) 0.58643(15) 0.0646(6) Uani 1 1 d . . .
C23 C 0.3632(3) 0.6934(3) 0.53624(15) 0.0637(6) Uani 1 1 d . . .
C17 C 0.6849(3) 0.7095(3) 0.57023(17) 0.0758(7) Uani 1 1 d . . .
H17 H 0.7884 0.6881 0.6018 0.091 Uiso 1 1 calc R . .
C22 C 0.1923(4) 0.6448(3) 0.54998(17) 0.0772(7) Uani 1 1 d . . .
H22 H 0.0916 0.6687 0.5175 0.093 Uiso 1 1 calc R . .
C16 C 0.6977(4) 0.7897(3) 0.50889(19) 0.0829(8) Uani 1 1 d . . .
H16 H 0.8093 0.8251 0.4983 0.100 Uiso 1 1 calc R . .
C15 C 0.5400(4) 0.8182(3) 0.46173(18) 0.0814(8) Uani 1 1 d . . .
H15 H 0.5501 0.8720 0.4189 0.098 Uiso 1 1 calc R . .
C20 C 0.3221(5) 0.5274(3) 0.65951(19) 0.0964(9) Uani 1 1 d . . .
H20 H 0.3068 0.4710 0.7007 0.116 Uiso 1 1 calc R . .
C21 C 0.1719(4) 0.5629(3) 0.61031(19) 0.0911(8) Uani 1 1 d . . .
H21 H 0.0575 0.5304 0.6189 0.109 Uiso 1 1 calc R . .
C25 C 0.5285(3) 0.5034(3) 0.04376(15) 0.0608(6) Uani 1 1 d . . .
C26 C 0.6287(3) 0.6373(3) 0.09537(18) 0.0758(7) Uani 1 1 d . A .
H26 H 0.6689 0.6458 0.1544 0.091 Uiso 1 1 calc R . .
N1 N 0.9388(2) 0.24387(17) 0.13177(11) 0.0478(4) Uani 1 1 d . . .
C19 C 0.4903(4) 0.5737(3) 0.64828(17) 0.0847(8) Uani 1 1 d . . .
H19 H 0.5889 0.5490 0.6818 0.102 Uiso 1 1 calc R . .
C14 C 1.1734(3) 0.7269(2) 0.09854(14) 0.0517(5) Uani 1 1 d . . .
H14 H 1.2358 0.8192 0.1231 0.062 Uiso 1 1 calc R . .
C24 C 0.3984(4) 0.2634(3) 0.0311(2) 0.0827(8) Uani 1 1 d . . .
H24 H 0.3690 0.1837 0.0555 0.099 Uiso 1 1 calc R A 1
C27 C 0.6628(3) 0.7493(3) 0.0569(2) 0.0776(8) Uani 1 1 d . . .
H27 H 0.7281 0.8364 0.0893 0.093 Uiso 1 1 calc R A .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 N2 C24 118.9(10) . . ?
C24 C28 C25 116.4(6) . . ?
C13 C12 C11 120.34(17) . . ?
C13 C12 C8 119.88(18) . . ?
C11 C12 C8 119.78(17) . . ?
C12 C11 C11 119.1(2) . 2_765 ?
C12 C11 C10 121.46(17) . . ?
C11 C11 C10 119.5(2) 2_765 . ?
C12 C13 C14 120.53(19) . . ?
O3 C9 N1 120.52(18) . . ?
O3 C9 C10 122.9(2) . . ?
N1 C9 C10 116.57(17) . . ?
C14 C10 C11 119.97(17) 2_765 . ?
C14 C10 C9 120.13(17) 2_765 . ?
C11 C10 C9 119.90(18) . . ?
O4 C8 N1 120.55(18) . . ?
O4 C8 C12 122.51(18) . . ?
N1 C8 C12 116.93(18) . . ?
C7 C6 C5 120.94(19) . . ?
C7 C6 N1 120.39(17) . . ?
C5 C6 N1 118.64(18) . . ?
C3 C2 C7 118.70(19) . . ?
C3 C2 C1 122.81(19) . . ?
C7 C2 C1 118.45(18) . . ?
C6 C7 C2 119.57(19) . . ?
C4 C3 C2 121.5(2) . . ?
O2 C1 O1 123.5(2) . . ?
O2 C1 C2 122.94(19) . . ?
O1 C1 C2 113.58(19) . . ?
C4 C5 C6 119.7(2) . . ?
C3 C4 C5 119.6(2) . . ?
C15 N3 C23 118.3(2) . . ?
C17 C18 C19 124.2(2) . . ?
C17 C18 C23 117.7(2) . . ?
C19 C18 C23 118.1(2) . . ?
N3 C23 C22 119.1(2) . . ?
N3 C23 C18 121.1(2) . . ?
C22 C23 C18 119.8(2) . . ?
C16 C17 C18 120.2(2) . . ?
C21 C22 C23 120.5(3) . . ?
C17 C16 C15 118.6(3) . . ?
N3 C15 C16 124.1(3) . . ?
C19 C20 C21 121.0(3) . . ?
C22 C21 C20 120.1(3) . . ?
N2 C25 C25 123.1(7) . 2_665 ?
N2 C25 C26 118.5(7) . . ?
C25 C25 C26 118.3(3) 2_665 . ?
N2 C25 C28 3.4(12) . . ?
C25 C25 C28 121.1(4) 2_665 . ?
C26 C25 C28 120.5(4) . . ?
C27 C26 C25 118.7(3) . . ?
C9 N1 C8 125.28(16) . . ?
C9 N1 C6 117.73(15) . . ?
C8 N1 C6 116.93(16) . . ?
C20 C19 C18 120.5(3) . . ?
C10 C14 C13 120.62(18) 2_765 . ?
C28 C24 C27 124.9(5) . 2_665 ?
C28 C24 N2 5.3(10) . . ?
C27 C24 N2 120.3(6) 2_665 . ?
C26 C27 C24 120.5(3) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C25 1.292(14) . ?
N2 C24 1.410(14) . ?
C28 C24 1.299(10) . ?
C28 C25 1.439(10) . ?
C12 C13 1.371(3) . ?
C12 C11 1.408(3) . ?
C12 C8 1.478(3) . ?
C11 C11 1.411(3) 2_765 ?
C11 C10 1.413(2) . ?
C13 C14 1.396(3) . ?
C9 O3 1.210(2) . ?
C9 N1 1.402(3) . ?
C9 C10 1.481(3) . ?
C10 C14 1.369(3) 2_765 ?
C8 O4 1.208(2) . ?
C8 N1 1.402(2) . ?
C6 C7 1.367(3) . ?
C6 C5 1.379(3) . ?
C6 N1 1.456(2) . ?
C2 C3 1.376(3) . ?
C2 C7 1.401(3) . ?
C2 C1 1.485(3) . ?
C3 C4 1.369(3) . ?
C1 O2 1.210(2) . ?
C1 O1 1.313(2) . ?
C5 C4 1.377(3) . ?
N3 C15 1.304(3) . ?
N3 C23 1.368(3) . ?
C18 C17 1.396(3) . ?
C18 C19 1.403(3) . ?
C18 C23 1.417(3) . ?
C23 C22 1.394(3) . ?
C17 C16 1.350(4) . ?
C22 C21 1.356(4) . ?
C16 C15 1.396(3) . ?
C20 C19 1.356(4) . ?
C20 C21 1.393(4) . ?
C25 C25 1.384(5) 2_665 ?
C25 C26 1.438(3) . ?
C26 C27 1.336(3) . ?
C14 C10 1.369(3) 2_765 ?
C24 C27 1.389(4) 2_665 ?
C27 C24 1.389(4) 2_665 ?
