#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201417.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_7201417
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            'C43 H29 N5 O8'
_chemical_formula_weight         743.71
_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                96.907(3)
_cell_angle_beta                 102.363(3)
_cell_angle_gamma                97.388(3)
_cell_formula_units_Z            1
_cell_length_a                   7.2585(4)
_cell_length_b                   8.3289(5)
_cell_length_c                   15.4654(9)
_cell_measurement_reflns_used    4308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.49
_cell_volume                     895.10(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13117
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0517
_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)+(0.0781P)²+0.1447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                2563
_reflns_number_total             4212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911084d.txt
_cod_data_source_block           ndmbapyr_0m
_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               7201417
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
C21 C 0.0708(19) 0.6485(14) 0.4839(11) 0.084(4) Uani 0.50 1 d P A 1
H21 H 0.1172 0.7469 0.4676 0.101 Uiso 0.50 1 calc PR A 1
N3 N 0.0493(18) 0.599(2) 0.4457(19) 0.127(7) Uani 0.50 1 d P A 2
N1 N 0.6161(2) 0.77110(16) 0.35535(9) 0.0467(4) Uani 1 1 d . . .
O2 O 0.7145(2) 0.97746(16) 0.47257(9) 0.0715(4) Uani 1 1 d . . .
O1 O 0.5163(2) 0.56521(17) 0.23816(9) 0.0659(4) Uani 1 1 d . . .
O3 O 0.4966(2) 1.18670(19) 0.06107(10) 0.0752(5) Uani 1 1 d . . .
H3 H 0.4076 1.2228 0.0316 0.113 Uiso 1 1 calc R . .
O4 O 0.2769(2) 1.0995(2) 0.13234(11) 0.0798(5) Uani 1 1 d . . .
C3 C 0.5223(2) 0.55458(18) 0.47067(10) 0.0371(4) Uani 1 1 d . . .
C4 C 0.4896(2) 0.49631(19) 0.37897(10) 0.0403(4) Uani 1 1 d . . .
C2 C 0.5977(2) 0.71980(18) 0.50610(11) 0.0411(4) Uani 1 1 d . . .
C1 C 0.6481(3) 0.8347(2) 0.44599(12) 0.0476(4) Uani 1 1 d . . .
C5 C 0.5394(2) 0.6084(2) 0.31717(11) 0.0458(4) Uani 1 1 d . . .
C7 C 0.6274(3) 0.7733(2) 0.59584(12) 0.0505(4) Uani 1 1 d . . .
H7 H 0.6767 0.8826 0.6185 0.061 Uiso 1 1 calc R . .
C6 C 0.4156(3) 0.3348(2) 0.34602(11) 0.0492(4) Uani 1 1 d . . .
H6 H 0.3941 0.2974 0.2850 0.059 Uiso 1 1 calc R . .
C8 C 0.7411(4) 0.5952(3) 0.08936(14) 0.0710(6) Uani 1 1 d . . .
H8 H 0.6144 0.5663 0.0917 0.085 Uiso 1 1 calc R . .
C10 C 1.0617(5) 0.5705(4) 0.13846(19) 0.0964(9) Uani 1 1 d . . .
H10 H 1.1563 0.5249 0.1733 0.116 Uiso 1 1 calc R . .
C12 C 0.9627(4) 0.7424(3) 0.03290(17) 0.0800(7) Uani 1 1 d . . .
H12 H 0.9918 0.8168 -0.0043 0.096 Uiso 1 1 calc R . .
C9 C 0.8774(4) 0.5292(3) 0.14141(17) 0.0855(7) Uani 1 1 d . . .
H9 H 0.8444 0.4563 0.1787 0.103 Uiso 1 1 calc R . .
C11 C 1.1094(4) 0.6793(4) 0.0844(2) 0.0923(8) Uani 1 1 d . . .
H11 H 1.2359 0.7101 0.0822 0.111 Uiso 1 1 calc R . .
C14 C 0.6749(3) 0.8797(2) 0.29554(11) 0.0483(4) Uani 1 1 d . . .
C18 C 0.5914(3) 1.0419(2) 0.17986(11) 0.0502(4) Uani 1 1 d . . .
C13 C 0.5383(3) 0.9453(2) 0.24069(11) 0.0495(4) Uani 1 1 d . . .
H13 H 0.4112 0.9253 0.2442 0.059 Uiso 1 1 calc R . .
C17 C 0.7809(3) 1.0699(2) 0.17599(13) 0.0586(5) Uani 1 1 d . . .
H17 H 0.8168 1.1330 0.1349 0.070 Uiso 1 1 calc R . .
C19 C 0.4382(3) 1.1118(2) 0.12148(13) 0.0574(5) Uani 1 1 d . . .
C15 C 0.8641(3) 0.9088(2) 0.29218(13) 0.0614(5) Uani 1 1 d . . .
H15 H 0.9549 0.8640 0.3299 0.074 Uiso 1 1 calc R . .
C16 C 0.9180(3) 1.0056(3) 0.23205(14) 0.0653(5) Uani 1 1 d . . .
H16 H 1.0455 1.0271 0.2295 0.078 Uiso 1 1 calc R . .
N2 N 0.7811(3) 0.6987(2) 0.03552(11) 0.0654(5) Uani 1 1 d . . .
C20 C 0.0712(7) 0.6371(11) 0.5549(12) 0.149(3) Uani 1 1 d . . .
H20 H 0.1204 0.7310 0.5967 0.179 Uiso 1 1 calc R A 1
C22 C -0.0102(11) 0.494(2) 0.4140(4) 0.145(3) Uani 1 1 d . . .
H22 H -0.0154 0.4933 0.3534 0.174 Uiso 1 1 calc R A 1
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
C20 C21 C22 116.9(11) . . ?
C22 N3 C20 119.3(12) . . ?
C1 N1 C5 125.38(13) . . ?
C1 N1 C14 117.81(13) . . ?
C5 N1 C14 116.75(13) . . ?
C4 C3 C2 121.67(13) . . ?
C4 C3 C3 119.31(17) . 2_666 ?
C2 C3 C3 119.02(17) . 2_666 ?
C6 C4 C3 120.58(14) . . ?
C6 C4 C5 119.55(15) . . ?
C3 C4 C5 119.85(14) . . ?
C7 C2 C3 120.38(14) . . ?
C7 C2 C1 119.93(15) . . ?
C3 C2 C1 119.69(15) . . ?
O2 C1 N1 120.50(15) . . ?
O2 C1 C2 122.70(16) . . ?
N1 C1 C2 116.80(14) . . ?
O1 C5 N1 120.55(15) . . ?
O1 C5 C4 122.85(16) . . ?
N1 C5 C4 116.60(14) . . ?
C2 C7 C6 120.64(16) . 2_666 ?
C4 C6 C7 120.07(15) . 2_666 ?
N2 C8 C9 122.5(2) . . ?
C9 C10 C11 120.1(2) . . ?
N2 C12 C11 121.5(2) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C11 C12 117.7(3) . . ?
C13 C14 C15 121.33(15) . . ?
C13 C14 N1 119.08(15) . . ?
C15 C14 N1 119.53(15) . . ?
C17 C18 C13 119.07(17) . . ?
C17 C18 C19 123.00(16) . . ?
C13 C18 C19 117.94(17) . . ?
C14 C13 C18 119.56(17) . . ?
C18 C17 C16 121.17(16) . . ?
O4 C19 O3 124.59(19) . . ?
O4 C19 C18 121.63(16) . . ?
O3 C19 C18 113.76(18) . . ?
C14 C15 C16 119.38(18) . . ?
C17 C16 C15 119.49(19) . . ?
C8 N2 C12 119.0(2) . . ?
C21 C20 C22 127.2(7) . 2_566 ?
C21 C20 N3 15.9(6) . . ?
C22 C20 N3 111.4(4) 2_566 . ?
N3 C22 C20 129.1(11) . 2_566 ?
N3 C22 C21 13.5(15) . . ?
C20 C22 C21 115.9(8) 2_566 . ?
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
C21 C20 1.112(19) . ?
C21 C22 1.542(13) . ?
N3 C22 0.952(10) . ?
N3 C20 1.649(17) . ?
N1 C1 1.396(2) . ?
N1 C5 1.403(2) . ?
N1 C14 1.4585(19) . ?
O2 C1 1.210(2) . ?
O1 C5 1.201(2) . ?
O3 C19 1.297(2) . ?
O4 C19 1.211(2) . ?
C3 C4 1.401(2) . ?
C3 C2 1.411(2) . ?
C3 C3 1.415(3) 2_666 ?
C4 C6 1.375(2) . ?
C4 C5 1.480(2) . ?
C2 C7 1.367(2) . ?
C2 C1 1.478(2) . ?
C7 C6 1.400(2) 2_666 ?
C6 C7 1.400(2) 2_666 ?
C8 N2 1.316(2) . ?
C8 C9 1.355(3) . ?
C10 C9 1.350(4) . ?
C10 C11 1.366(4) . ?
C12 N2 1.332(3) . ?
C12 C11 1.387(4) . ?
C14 C13 1.376(2) . ?
C14 C15 1.376(3) . ?
C18 C17 1.381(3) . ?
C18 C13 1.392(2) . ?
C18 C19 1.501(3) . ?
C17 C16 1.381(3) . ?
C15 C16 1.387(2) . ?
C20 C22 1.307(7) 2_566 ?
C22 C20 1.307(7) 2_566 ?
