#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:36:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180345 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/14/7201416.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_7201416
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            'C73 H49 N7 O8'
_chemical_formula_weight         1152.19
_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                97.639(2)
_cell_angle_beta                 90.821(3)
_cell_angle_gamma                99.932(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3000(3)
_cell_length_b                   12.2201(4)
_cell_length_c                   12.9800(5)
_cell_measurement_reflns_used    2011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      2.22
_cell_volume                     1439.09(9)
_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 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13410
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0532
_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)+(0.0738P)²+0.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                2514
_reflns_number_total             4574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911084d.txt
_cod_data_source_block           ndanaqin
_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_cell_volume        1439.08(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201416
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
C38 C 0.1494(15) 0.5003(10) 0.5986(9) 0.068(5) Uani 0.50 1 d P A 1
H38 H 0.2457 0.5342 0.6158 0.102 Uiso 0.50 1 calc PR A 1
N4 N 0.1480(17) 0.5081(15) 0.5938(15) 0.156(7) Uani 0.50 1 d P A 2
C2 C 0.1714(2) 0.10030(19) 1.04326(19) 0.0481(6) Uani 1 1 d . . .
C4 C 0.0468(2) 0.04492(18) 0.98168(18) 0.0438(6) Uani 1 1 d . . .
C5 C 0.0145(3) 0.07745(19) 0.88544(19) 0.0474(6) Uani 1 1 d . . .
C1 C 0.2715(3) 0.1931(2) 1.0064(2) 0.0528(7) Uani 1 1 d . . .
C6 C -0.1072(3) 0.0221(2) 0.8270(2) 0.0613(8) Uani 1 1 d . . .
H6 H -0.1283 0.0440 0.7634 0.074 Uiso 1 1 calc R . .
C7 C 0.1107(3) 0.1731(2) 0.8481(2) 0.0544(7) Uani 1 1 d . . .
C8 C 0.3277(3) 0.3179(2) 0.8749(2) 0.0559(7) Uani 1 1 d . . .
C3 C 0.2000(3) 0.0671(2) 1.1374(2) 0.0617(8) Uani 1 1 d . . .
H3 H 0.2816 0.1042 1.1779 0.074 Uiso 1 1 calc R . .
C11 C 0.5065(3) 0.5012(2) 0.8156(2) 0.0748(9) Uani 1 1 d . . .
H11 H 0.5671 0.5631 0.7957 0.090 Uiso 1 1 calc R . .
C12 C 0.5274(3) 0.3949(2) 0.7775(2) 0.0685(8) Uani 1 1 d . . .
H12 H 0.6014 0.3856 0.7315 0.082 Uiso 1 1 calc R . .
C13 C 0.4385(3) 0.3000(2) 0.8071(2) 0.0577(7) Uani 1 1 d . . .
C14 C 0.4660(3) 0.1856(2) 0.7661(2) 0.0654(8) Uani 1 1 d . . .
C9 C 0.3071(3) 0.4248(2) 0.9114(2) 0.0694(8) Uani 1 1 d . . .
H9 H 0.2317 0.4351 0.9559 0.083 Uiso 1 1 calc R . .
C10 C 0.3972(3) 0.5168(2) 0.8824(2) 0.0757(9) Uani 1 1 d . . .
H10 H 0.3837 0.5889 0.9082 0.091 Uiso 1 1 calc R . .
O2 O 0.0858(2) 0.20602(15) 0.76639(15) 0.0710(6) Uani 1 1 d . . .
O1 O 0.3829(2) 0.24112(15) 1.05392(15) 0.0732(6) Uani 1 1 d . . .
O4 O 0.4017(2) 0.09910(16) 0.79114(16) 0.0897(7) Uani 1 1 d . . .
O3 O 0.5714(2) 0.18854(16) 0.69918(19) 0.0917(7) Uani 1 1 d . . .
H3A H 0.5792 0.1243 0.6754 0.138 Uiso 1 1 calc R . .
C24 C 0.2297(4) 0.1415(4) 0.5485(3) 0.0956(11) Uani 1 1 d . . .
H24 H 0.1877 0.1903 0.5951 0.115 Uiso 1 1 calc R . .
C27 C 0.0762(5) 0.6554(3) 0.9780(4) 0.1012(12) Uani 1 1 d . . .
H27 H 0.0160 0.5952 1.0009 0.121 Uiso 1 1 calc R . .
N2 N 0.3527(3) -0.0079(2) 0.40907(19) 0.0770(7) Uani 1 1 d . . .
C33 C 0.1354(4) 0.7790(3) 0.8465(3) 0.0808(10) Uani 1 1 d . . .
C28 C 0.0480(4) 0.6883(3) 0.8841(3) 0.0838(10) Uani 1 1 d . . .
C18 C 0.3924(3) 0.1055(3) 0.4105(2) 0.0655(8) Uani 1 1 d . . .
C23 C 0.3319(3) 0.1836(3) 0.4799(2) 0.0739(8) Uani 1 1 d . . .
C29 C -0.0733(4) 0.6311(3) 0.8233(4) 0.1028(13) Uani 1 1 d . . .
H29 H -0.1341 0.5712 0.8462 0.123 Uiso 1 1 calc R . .
C32 C 0.1031(5) 0.8101(3) 0.7514(4) 0.0935(11) Uani 1 1 d . . .
H32 H 0.1619 0.8701 0.7272 0.112 Uiso 1 1 calc R . .
C19 C 0.4963(3) 0.1452(3) 0.3407(2) 0.0776(9) Uani 1 1 d . . .
H19 H 0.5378 0.0950 0.2954 0.093 Uiso 1 1 calc R . .
N3 N 0.2607(4) 0.8383(3) 0.9115(4) 0.1421(14) Uani 1 1 d . . .
C16 C 0.2554(4) -0.0428(3) 0.4763(3) 0.0908(10) Uani 1 1 d . . .
H16 H 0.2279 -0.1197 0.4763 0.109 Uiso 1 1 calc R . .
C25 C 0.2838(5) 0.8014(5) 1.0066(4) 0.1270(17) Uani 1 1 d . . .
H25 H 0.3623 0.8381 1.0504 0.152 Uiso 1 1 calc R . .
C20 C 0.5361(4) 0.2574(3) 0.3397(3) 0.0950(11) Uani 1 1 d . . .
H20 H 0.6043 0.2833 0.2929 0.114 Uiso 1 1 calc R . .
C22 C 0.3788(4) 0.2995(3) 0.4765(3) 0.0932(10) Uani 1 1 d . . .
H22 H 0.3418 0.3520 0.5224 0.112 Uiso 1 1 calc R . .
C15 C 0.1916(4) 0.0289(4) 0.5473(3) 0.1005(11) Uani 1 1 d . . .
H15 H 0.1240 0.0000 0.5932 0.121 Uiso 1 1 calc R . .
C21 C 0.4766(4) 0.3340(3) 0.4073(3) 0.1027(11) Uani 1 1 d . . .
H21 H 0.5048 0.4103 0.4046 0.123 Uiso 1 1 calc R . .
C31 C -0.0122(6) 0.7535(5) 0.6955(3) 0.1201(14) Uani 1 1 d . . .
H31 H -0.0346 0.7738 0.6314 0.144 Uiso 1 1 calc R . .
C30 C -0.1013(5) 0.6628(4) 0.7322(4) 0.1243(15) Uani 1 1 d . . .
H30 H -0.1821 0.6241 0.6916 0.149 Uiso 1 1 calc R . .
C26 C 0.1918(7) 0.7115(5) 1.0360(4) 0.1293(17) Uani 1 1 d . . .
H26 H 0.2110 0.6886 1.0996 0.155 Uiso 1 1 calc R . .
N1 N 0.2316(2) 0.22470(16) 0.91190(17) 0.0536(6) Uani 1 1 d . . .
C35 C 0.0708(4) 0.5254(3) 0.5146(3) 0.0760(9) Uani 1 1 d . . .
C37 C 0.0677(5) 0.6311(3) 0.3721(3) 0.0943(11) Uani 1 1 d . . .
H37 H 0.1109 0.6842 0.3317 0.113 Uiso 1 1 calc R A .
C36 C 0.1435(4) 0.6088(3) 0.4522(3) 0.0942(11) Uani 1 1 d . A .
H36 H 0.2392 0.6449 0.4681 0.113 Uiso 1 1 calc R . .
C34 C 0.0758(6) 0.4242(4) 0.6522(4) 0.1067(15) Uani 1 1 d . . .
H34 H 0.1234 0.4067 0.7097 0.128 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
C34 C38 C35 115.0(10) . . ?
C35 N4 C34 114.6(12) . . ?
C3 C2 C4 120.0(2) . . ?
C3 C2 C1 119.8(2) . . ?
C4 C2 C1 120.2(2) . . ?
C5 C4 C2 121.2(2) . . ?
C5 C4 C4 119.7(3) . 2_557 ?
C2 C4 C4 119.1(3) . 2_557 ?
C6 C5 C4 120.0(2) . . ?
C6 C5 C7 120.2(2) . . ?
C4 C5 C7 119.8(2) . . ?
O1 C1 N1 120.4(2) . . ?
O1 C1 C2 123.3(3) . . ?
N1 C1 C2 116.3(2) . . ?
C5 C6 C3 120.5(2) . 2_557 ?
O2 C7 N1 121.1(2) . . ?
O2 C7 C5 122.3(2) . . ?
N1 C7 C5 116.6(2) . . ?
C9 C8 C13 120.9(2) . . ?
C9 C8 N1 117.6(2) . . ?
C13 C8 N1 121.5(2) . . ?
C2 C3 C6 120.7(2) . 2_557 ?
C10 C11 C12 120.5(2) . . ?
C11 C12 C13 121.0(3) . . ?
C8 C13 C12 117.5(2) . . ?
C8 C13 C14 122.9(2) . . ?
C12 C13 C14 119.6(2) . . ?
O4 C14 O3 122.7(3) . . ?
O4 C14 C13 124.9(3) . . ?
O3 C14 C13 112.4(2) . . ?
C8 C9 C10 120.6(3) . . ?
C11 C10 C9 119.5(3) . . ?
C15 C24 C23 119.8(3) . . ?
C26 C27 C28 118.7(4) . . ?
C16 N2 C18 117.3(3) . . ?
C32 C33 C28 121.1(4) . . ?
C32 C33 N3 121.7(4) . . ?
C28 C33 N3 117.2(4) . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 C33 122.7(4) . . ?
C29 C28 C33 118.0(4) . . ?
N2 C18 C19 118.7(3) . . ?
N2 C18 C23 122.1(3) . . ?
C19 C18 C23 119.2(3) . . ?
C24 C23 C22 123.6(3) . . ?
C24 C23 C18 117.8(3) . . ?
C22 C23 C18 118.6(3) . . ?
C30 C29 C28 119.5(4) . . ?
C31 C32 C33 119.3(4) . . ?
C20 C19 C18 119.8(3) . . ?
C25 N3 C33 117.6(4) . . ?
N2 C16 C15 123.9(3) . . ?
C26 C25 N3 120.6(5) . . ?
C19 C20 C21 121.1(3) . . ?
C21 C22 C23 120.3(3) . . ?
C24 C15 C16 119.1(3) . . ?
C22 C21 C20 121.0(4) . . ?
C32 C31 C30 120.4(4) . . ?
C29 C30 C31 121.7(4) . . ?
C27 C26 C25 123.2(5) . . ?
C7 N1 C1 125.9(2) . . ?
C7 N1 C8 116.9(2) . . ?
C1 N1 C8 117.2(2) . . ?
N4 C35 C35 126.7(9) . 2_566 ?
N4 C35 C38 3.3(12) . . ?
C35 C35 C38 124.0(6) 2_566 . ?
N4 C35 C36 115.7(9) . . ?
C35 C35 C36 117.6(4) 2_566 . ?
C38 C35 C36 118.4(5) . . ?
C36 C37 C34 121.0(4) . 2_566 ?
C37 C36 C35 117.8(4) . . ?
C38 C34 C37 124.6(7) . 2_566 ?
C38 C34 N4 3.0(13) . . ?
C37 C34 N4 122.2(9) 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
C38 C34 1.335(11) . ?
C38 C35 1.399(15) . ?
N4 C35 1.305(18) . ?
N4 C34 1.435(17) . ?
C2 C3 1.373(3) . ?
C2 C4 1.414(3) . ?
C2 C1 1.474(3) . ?
C4 C5 1.404(3) . ?
C4 C4 1.418(4) 2_557 ?
C5 C6 1.375(3) . ?
C5 C7 1.485(3) . ?
C1 O1 1.214(3) . ?
C1 N1 1.398(3) . ?
C6 C3 1.403(3) 2_557 ?
C7 O2 1.216(3) . ?
C7 N1 1.392(3) . ?
C8 C9 1.376(4) . ?
C8 C13 1.391(3) . ?
C8 N1 1.460(3) . ?
C3 C6 1.403(3) 2_557 ?
C11 C10 1.368(4) . ?
C11 C12 1.375(4) . ?
C12 C13 1.405(3) . ?
C13 C14 1.493(4) . ?
C14 O4 1.209(3) . ?
C14 O3 1.318(3) . ?
C9 C10 1.380(3) . ?
C24 C15 1.358(5) . ?
C24 C23 1.392(4) . ?
C27 C26 1.334(6) . ?
C27 C28 1.369(5) . ?
N2 C16 1.324(4) . ?
N2 C18 1.369(3) . ?
C33 C32 1.382(4) . ?
C33 C28 1.405(4) . ?
C33 N3 1.453(5) . ?
C28 C29 1.393(5) . ?
C18 C19 1.403(4) . ?
C18 C23 1.419(4) . ?
C23 C22 1.415(4) . ?
C29 C30 1.329(5) . ?
C32 C31 1.320(5) . ?
C19 C20 1.359(4) . ?
N3 C25 1.395(5) . ?
C16 C15 1.397(5) . ?
C25 C26 1.371(6) . ?
C20 C21 1.388(5) . ?
C22 C21 1.343(4) . ?
C31 C30 1.406(6) . ?
C35 C35 1.381(7) 2_566 ?
C35 C36 1.466(5) . ?
C37 C36 1.331(4) . ?
C37 C34 1.400(6) 2_566 ?
C34 C37 1.400(6) 2_566 ?
