#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/19/7051972.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_7051972
loop_
_publ_author_name
'Santra, Ramkinkar'
'Ghosh, Nayan'
'Biradha, Kumar'
_publ_section_title
;
 Crystal engineering with acid and pyridine heteromeric synthon:
 neutral and ionic co-crystals
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1673
_journal_paper_doi               10.1039/b803280g
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C45 H38 N4 O8'
_chemical_formula_weight         762.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.300(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6119(8)
_cell_length_b                   19.013(2)
_cell_length_c                   30.150(4)
_cell_measurement_reflns_used    8612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.27
_cell_volume                     3787.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            51218
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needled
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0507
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                5851
_reflns_number_total             8612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803280g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      P2(1)/n
_cod_database_code               7051972
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 O 0.7462(2) 0.78606(8) 0.17270(6) 0.0795(5) Uani 1 1 d . . .
O12 O 1.0114(2) 0.79459(7) 0.13072(5) 0.0682(4) Uani 1 1 d . . .
O13 O 1.1520(2) 1.00069(6) 0.04510(5) 0.0631(4) Uani 1 1 d . . .
O14 O 0.9452(2) 1.09345(6) 0.04640(5) 0.0585(4) Uani 1 1 d . . .
O15 O 0.3280(2) 1.08458(7) 0.13346(5) 0.0669(4) Uani 1 1 d . . .
O16 O 0.2629(2) 0.98674(7) 0.17091(5) 0.0595(4) Uani 1 1 d . . .
C11 C 0.7845(3) 0.88959(8) 0.12972(6) 0.0443(4) Uani 1 1 d . . .
C12 C 0.9095(3) 0.92586(8) 0.10213(6) 0.0454(4) Uani 1 1 d . . .
H12 H 1.0295 0.9053 0.0936 0.054 Uiso 1 1 calc R . .
C13 C 0.8580(3) 0.99282(8) 0.08693(6) 0.0438(4) Uani 1 1 d . . .
C14 C 0.6795(3) 1.02341(9) 0.09999(6) 0.0455(4) Uani 1 1 d . . .
H14 H 0.6443 1.0682 0.0900 0.055 Uiso 1 1 calc R . .
C15 C 0.5530(3) 0.98734(8) 0.12789(6) 0.0448(4) Uani 1 1 d . . .
C16 C 0.6052(3) 0.92038(9) 0.14238(6) 0.0473(4) Uani 1 1 d . . .
H16 H 0.5197 0.8959 0.1607 0.057 Uiso 1 1 calc R . .
C17 C 0.8429(3) 0.81826(9) 0.14682(7) 0.0511(4) Uani 1 1 d . . .
C18 C 1.0004(3) 1.02872(9) 0.05736(6) 0.0481(4) Uani 1 1 d . . .
C19 C 0.3701(3) 1.02479(9) 0.14356(6) 0.0491(4) Uani 1 1 d . . .
N11A N 0.9566(2) 0.06355(7) 0.20145(5) 0.0526(4) Uani 1 1 d . . .
C11A C 0.7982(3) 0.17696(9) 0.20552(6) 0.0472(4) Uani 1 1 d . . .
C12A C 0.9557(3) 0.13280(9) 0.19406(7) 0.0512(4) Uani 1 1 d . . .
H12A H 1.0661 0.1526 0.1805 0.061 Uiso 1 1 calc R . .
C13A C 0.7977(3) 0.03542(10) 0.22056(6) 0.0523(5) Uani 1 1 d . . .
H13A H 0.7990 -0.0125 0.2267 0.063 Uiso 1 1 calc R . .
C14A C 0.6316(3) 0.07425(10) 0.23165(7) 0.0551(5) Uani 1 1 d . . .
H14A H 0.5211 0.0528 0.2442 0.066 Uiso 1 1 calc R . .
C15A C 0.6322(3) 0.14521(10) 0.22384(7) 0.0538(5) Uani 1 1 d . . .
H15A H 0.5208 0.1722 0.2309 0.065 Uiso 1 1 calc R . .
N21A N 1.1699(2) 0.67487(7) 0.15986(6) 0.0542(4) Uani 1 1 d . . .
C21A C 1.1779(3) 0.54976(8) 0.17338(6) 0.0428(4) Uani 1 1 d . . .
C22A C 1.0808(3) 0.61243(9) 0.16128(7) 0.0500(4) Uani 1 1 d . . .
H22A H 0.9433 0.6103 0.1536 0.060 Uiso 1 1 calc R . .
C23A C 1.3676(3) 0.67767(10) 0.17023(7) 0.0548(5) Uani 1 1 d . . .
H23A H 1.4324 0.7211 0.1699 0.066 Uiso 1 1 calc R . .
C24A C 1.4787(3) 0.61932(10) 0.18132(7) 0.0581(5) Uani 1 1 d . . .
H24A H 1.6167 0.6233 0.1882 0.070 Uiso 1 1 calc R . .
C25A C 1.3862(3) 0.55472(9) 0.18234(7) 0.0518(5) Uani 1 1 d . . .
H25A H 1.4617 0.5145 0.1890 0.062 Uiso 1 1 calc R . .
O31A O 0.7434(2) 0.39311(8) 0.18065(7) 0.0883(6) Uani 1 1 d . . .
C31A C 0.9135(3) 0.37353(9) 0.19214(7) 0.0531(5) Uani 1 1 d . . .
C32A C 0.9565(3) 0.29759(9) 0.20262(6) 0.0468(4) Uani 1 1 d . . .
C33A C 1.1661(3) 0.27927(9) 0.21908(7) 0.0533(5) Uani 1 1 d . . .
H33A H 1.2504 0.2711 0.1940 0.064 Uiso 1 1 calc . . .
H33B H 1.1626 0.2362 0.2363 0.064 Uiso 1 1 calc . . .
C34A C 1.2570(3) 0.33772(10) 0.24756(7) 0.0606(5) Uani 1 1 d . . .
H34A H 1.3891 0.3234 0.2595 0.073 Uiso 1 1 calc . . .
H34B H 1.1712 0.3469 0.2723 0.073 Uiso 1 1 calc . . .
C35A C 1.2776(3) 0.40407(9) 0.22022(7) 0.0526(5) Uani 1 1 d . . .
H35A H 1.3204 0.4423 0.2397 0.063 Uiso 1 1 calc . . .
H35B H 1.3825 0.3970 0.1991 0.063 Uiso 1 1 calc . . .
C36A C 1.0853(3) 0.42510(8) 0.19542(6) 0.0444(4) Uani 1 1 d . . .
C37A C 0.8002(3) 0.25335(9) 0.19796(7) 0.0530(5) Uani 1 1 d . . .
H37A H 0.6772 0.2734 0.1888 0.064 Uiso 1 1 calc R . .
C38A C 1.0508(3) 0.48713(8) 0.17542(6) 0.0468(4) Uani 1 1 d . . .
H38A H 0.9257 0.4909 0.1604 0.056 Uiso 1 1 calc R . .
O31B O 1.2644(2) 1.44974(7) -0.08946(6) 0.0803(5) Uani 1 1 d . . .
N11B N 1.9407(4) 1.69599(12) -0.08960(7) 0.0955(7) Uani 1 1 d . . .
C11B C 1.6326(4) 1.62720(10) -0.08843(7) 0.0628(6) Uani 1 1 d . . .
C12B C 1.8433(4) 1.63465(13) -0.08722(8) 0.0773(7) Uani 1 1 d . . .
H12B H 1.9210 1.5940 -0.0846 0.093 Uiso 1 1 calc R . .
C13B C 1.8258(6) 1.75301(15) -0.09305(9) 0.1008(11) Uani 1 1 d . . .
H13B H 1.8905 1.7964 -0.0941 0.121 Uiso 1 1 calc R . .
C14B C 1.6202(6) 1.75254(12) -0.09518(9) 0.0970(9) Uani 1 1 d . . .
H14B H 1.5477 1.7943 -0.0980 0.116 Uiso 1 1 calc R . .
C15B C 1.5203(5) 1.68831(11) -0.09303(8) 0.0804(7) Uani 1 1 d . . .
H15B H 1.3796 1.6865 -0.0947 0.096 Uiso 1 1 calc R . .
N21B N 1.2269(3) 1.14969(7) -0.00291(5) 0.0555(4) Uani 1 1 d . . .
C21B C 1.3733(3) 1.24515(8) -0.04271(6) 0.0469(4) Uani 1 1 d . . .
C22B C 1.2180(3) 1.21449(9) -0.01990(6) 0.0521(4) Uani 1 1 d . . .
H22B H 1.1009 1.2406 -0.0162 0.062 Uiso 1 1 calc R . .
C23B C 1.3946(3) 1.11212(10) -0.00903(7) 0.0592(5) Uani 1 1 d . . .
H23B H 1.4039 1.0672 0.0032 0.071 Uiso 1 1 calc R . .
C24B C 1.5528(3) 1.13671(10) -0.03236(7) 0.0610(5) Uani 1 1 d . . .
H24B H 1.6658 1.1087 -0.0365 0.073 Uiso 1 1 calc R . .
C25B C 1.5422(3) 1.20370(10) -0.04973(7) 0.0553(5) Uani 1 1 d . . .
H25B H 1.6475 1.2211 -0.0661 0.066 Uiso 1 1 calc R . .
C31B C 1.4337(3) 1.43955(9) -0.07334(7) 0.0498(4) Uani 1 1 d . . .
C32B C 1.5855(3) 1.49786(9) -0.06960(6) 0.0491(4) Uani 1 1 d . . .
C33B C 1.7859(3) 1.48403(11) -0.04690(8) 0.0658(6) Uani 1 1 d . . .
H33C H 1.8267 1.5254 -0.0299 0.079 Uiso 1 1 calc . . .
H33D H 1.8853 1.4765 -0.0692 0.079 Uiso 1 1 calc . . .
C34B C 1.7874(3) 1.42151(12) -0.01624(8) 0.0704(6) Uani 1 1 d . . .
H34C H 1.9246 1.4129 -0.0049 0.085 Uiso 1 1 calc . . .
H34D H 1.7045 1.4316 0.0088 0.085 Uiso 1 1 calc . . .
C35B C 1.7080(3) 1.35693(10) -0.03974(7) 0.0578(5) Uani 1 1 d . . .
H35C H 1.7127 1.3174 -0.0194 0.069 Uiso 1 1 calc . . .
H35D H 1.7935 1.3459 -0.0642 0.069 Uiso 1 1 calc . . .
C36B C 1.4941(3) 1.36773(9) -0.05717(6) 0.0445(4) Uani 1 1 d . . .
C37B C 1.5270(3) 1.55993(9) -0.08662(7) 0.0575(5) Uani 1 1 d . . .
H37B H 1.3968 1.5603 -0.0995 0.069 Uiso 1 1 calc R . .
C38B C 1.3509(3) 1.31825(9) -0.05756(6) 0.0494(4) Uani 1 1 d . . .
H38B H 1.2230 1.3316 -0.0684 0.059 Uiso 1 1 calc R . .
H16O H 0.147(4) 1.0159(12) 0.1782(8) 0.089(8) Uiso 1 1 d . . .
H14O H 1.049(4) 1.1120(12) 0.0252(9) 0.092(8) Uiso 1 1 d . . .
H12O H 1.060(4) 0.7493(13) 0.1394(8) 0.101(9) Uiso 1 1 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 C11 C16 119.55(15) . . ?
C12 C11 C17 120.54(16) . . ?
C16 C11 C17 119.90(16) . . ?
C11 C12 C13 120.75(16) . . ?
C14 C13 C12 119.36(16) . . ?
C14 C13 C18 122.94(15) . . ?
C12 C13 C18 117.70(15) . . ?
C13 C14 C15 120.28(15) . . ?
C16 C15 C14 119.74(16) . . ?
C16 C15 C19 122.13(16) . . ?
C14 C15 C19 118.02(15) . . ?
C15 C16 C11 120.32(16) . . ?
O11 C17 O12 123.31(17) . . ?
O11 C17 C11 123.45(18) . . ?
O12 C17 C11 113.24(16) . . ?
O13 C18 O14 124.01(17) . . ?
O13 C18 C13 122.31(15) . . ?
O14 C18 C13 113.68(16) . . ?
O15 C19 O16 123.23(17) . . ?
O15 C19 C15 123.37(17) . . ?
O16 C19 C15 113.36(15) . . ?
C13A N11A C12A 118.05(15) . . ?
C15A C11A C12A 116.63(16) . . ?
C15A C11A C37A 120.28(16) . . ?
C12A C11A C37A 123.08(16) . . ?
N11A C12A C11A 123.48(17) . . ?
N11A C13A C14A 122.79(17) . . ?
C15A C14A C13A 118.60(17) . . ?
C14A C15A C11A 120.37(17) . . ?
C22A N21A C23A 117.43(15) . . ?
C25A C21A C22A 115.67(15) . . ?
C25A C21A C38A 127.74(15) . . ?
C22A C21A C38A 116.59(16) . . ?
N21A C22A C21A 124.91(17) . . ?
N21A C23A C24A 122.56(17) . . ?
C23A C24A C25A 119.77(18) . . ?
C24A C25A C21A 119.55(16) . . ?
O31A C31A C36A 120.36(16) . . ?
O31A C31A C32A 121.10(17) . . ?
C36A C31A C32A 118.54(15) . . ?
C37A C32A C33A 126.26(15) . . ?
C37A C32A C31A 116.37(16) . . ?
C33A C32A C31A 117.31(15) . . ?
C32A C33A C34A 111.04(15) . . ?
C33A C34A C35A 110.16(16) . . ?
C36A C35A C34A 113.53(16) . . ?
C38A C36A C31A 115.51(16) . . ?
C38A C36A C35A 125.68(16) . . ?
C31A C36A C35A 118.81(15) . . ?
C32A C37A C11A 128.15(17) . . ?
C36A C38A C21A 130.45(16) . . ?
C13B N11B C12B 116.3(3) . . ?
C15B C11B C12B 116.6(2) . . ?
C15B C11B C37B 118.9(2) . . ?
C12B C11B C37B 124.4(2) . . ?
N11B C12B C11B 124.7(3) . . ?
N11B C13B C14B 124.6(2) . . ?
C13B C14B C15B 118.7(3) . . ?
C11B C15B C14B 119.2(3) . . ?
C22B N21B C23B 117.63(17) . . ?
C22B C21B C25B 116.90(16) . . ?
C22B C21B C38B 118.84(16) . . ?
C25B C21B C38B 124.26(17) . . ?
N21B C22B C21B 123.80(17) . . ?
N21B C23B C24B 122.97(17) . . ?
C23B C24B C25B 118.92(19) . . ?
C24B C25B C21B 119.69(18) . . ?
O31B C31B C32B 121.00(16) . . ?
O31B C31B C36B 120.25(15) . . ?
C32B C31B C36B 118.75(16) . . ?
C37B C32B C33B 124.74(17) . . ?
C37B C32B C31B 116.22(18) . . ?
C33B C32B C31B 119.03(16) . . ?
C32B C33B C34B 113.88(17) . . ?
C35B C34B C33B 111.25(19) . . ?
C34B C35B C36B 111.06(16) . . ?
C38B C36B C31B 117.35(16) . . ?
C38B C36B C35B 124.35(16) . . ?
C31B C36B C35B 118.24(15) . . ?
C32B C37B C11B 131.0(2) . . ?
C36B C38B C21B 127.07(17) . . ?
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
O11 C17 1.197(2) . ?
O12 C17 1.313(2) . ?
O13 C18 1.206(2) . ?
O14 C18 1.322(2) . ?
O15 C19 1.207(2) . ?
O16 C19 1.324(2) . ?
C11 C12 1.381(2) . ?
C11 C16 1.389(2) . ?
C11 C17 1.496(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.387(2) . ?
C13 C18 1.488(2) . ?
C14 C15 1.391(2) . ?
C15 C16 1.385(2) . ?
C15 C19 1.496(2) . ?
N11A C13A 1.330(2) . ?
N11A C12A 1.335(2) . ?
C11A C15A 1.386(2) . ?
C11A C12A 1.392(2) . ?
C11A C37A 1.470(2) . ?
C13A C14A 1.376(3) . ?
C14A C15A 1.369(2) . ?
N21A C22A 1.327(2) . ?
N21A C23A 1.333(2) . ?
C21A C25A 1.395(2) . ?
C21A C22A 1.395(2) . ?
C21A C38A 1.460(2) . ?
C23A C24A 1.365(3) . ?
C24A C25A 1.373(3) . ?
O31A C31A 1.222(2) . ?
C31A C36A 1.501(3) . ?
C31A C32A 1.503(2) . ?
C32A C37A 1.336(2) . ?
C32A C33A 1.494(3) . ?
C33A C34A 1.514(3) . ?
C34A C35A 1.516(3) . ?
C35A C36A 1.503(2) . ?
C36A C38A 1.340(2) . ?
O31B C31B 1.218(2) . ?
N11B C13B 1.325(4) . ?
N11B C12B 1.336(3) . ?
C11B C15B 1.383(3) . ?
C11B C12B 1.399(3) . ?
C11B C37B 1.459(3) . ?
C13B C14B 1.358(4) . ?
C14B C15B 1.391(3) . ?
N21B C22B 1.335(2) . ?
N21B C23B 1.338(3) . ?
C21B C22B 1.387(2) . ?
C21B C25B 1.390(3) . ?
C21B C38B 1.466(2) . ?
C23B C24B 1.366(3) . ?
C24B C25B 1.378(3) . ?
C31B C32B 1.497(2) . ?
C31B C36B 1.499(2) . ?
C32B C37B 1.338(2) . ?
C32B C33B 1.490(3) . ?
C33B C34B 1.506(3) . ?
C34B C35B 1.502(3) . ?
C35B C36B 1.503(3) . ?
C36B C38B 1.335(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652918
