#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/19/7051970.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_7051970
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            'C28 H26 N2 O8'
_chemical_formula_weight         518.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 128.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.612(2)
_cell_length_b                   15.0618(12)
_cell_length_c                   17.8456(15)
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      1.74
_cell_volume                     4967.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35036
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0637
_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)+(0.0708P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                2963
_reflns_number_total             6426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803280g.txt
_cod_data_source_block           2
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4967.5(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7051970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1A O 0.40487(10) 0.86757(12) 1.01782(18) 0.1019(9) Uani 1 1 d . . .
C1A C 0.34221(13) 0.89105(16) 0.9615(2) 0.0585(7) Uani 1 1 d . . .
C2A C 0.28200(11) 0.82557(14) 0.92186(16) 0.0421(6) Uani 1 1 d . . .
C3A C 0.20980(12) 0.86102(14) 0.88699(17) 0.0449(6) Uani 1 1 d . . .
H3A1 H 0.1928 0.8265 0.9154 0.054 Uiso 1 1 calc . . .
H3A2 H 0.1753 0.8536 0.8181 0.054 Uiso 1 1 calc . . .
C4A C 0.21250(13) 0.95823(15) 0.91122(19) 0.0550(7) Uani 1 1 d . . .
H4A1 H 0.1637 0.9795 0.8801 0.066 Uiso 1 1 calc . . .
H4A2 H 0.2398 0.9645 0.9798 0.066 Uiso 1 1 calc . . .
C5A C 0.24728(12) 1.01414(14) 0.87940(18) 0.0493(6) Uani 1 1 d . . .
H5A1 H 0.2186 1.0102 0.8104 0.059 Uiso 1 1 calc . . .
H5A2 H 0.2479 1.0757 0.8957 0.059 Uiso 1 1 calc . . .
C6A C 0.32278(11) 0.98484(14) 0.92515(17) 0.0456(6) Uani 1 1 d . . .
N1B N 0.17494(12) 0.50313(13) 0.80166(16) 0.0610(6) Uani 1 1 d . . .
C1B C 0.24456(15) 0.50761(16) 0.84055(19) 0.0588(7) Uani 1 1 d . . .
H1B H 0.2670 0.4565 0.8412 0.071 Uiso 1 1 calc R . .
C2B C 0.28502(13) 0.58364(15) 0.87978(17) 0.0491(6) Uani 1 1 d . . .
H2B H 0.3337 0.5831 0.9066 0.059 Uiso 1 1 calc R . .
C3B C 0.25332(12) 0.66115(14) 0.87946(16) 0.0419(6) Uani 1 1 d . . .
C4B C 0.18084(12) 0.65612(15) 0.84031(18) 0.0535(7) Uani 1 1 d . . .
H4B H 0.1572 0.7058 0.8397 0.064 Uiso 1 1 calc R . .
C5B C 0.14455(14) 0.57740(17) 0.8026(2) 0.0622(8) Uani 1 1 d . . .
H5B H 0.0960 0.5756 0.7762 0.075 Uiso 1 1 calc R . .
C6B C 0.29839(12) 0.74121(14) 0.91894(18) 0.0488(6) Uani 1 1 d . . .
H6B H 0.3468 0.7317 0.9468 0.059 Uiso 1 1 calc R . .
N1C N 0.39440(9) 1.29903(12) 0.87437(13) 0.0435(5) Uani 1 1 d . . .
C1C C 0.44985(12) 1.24317(15) 0.92213(17) 0.0498(7) Uani 1 1 d . . .
H1C H 0.4949 1.2632 0.9435 0.060 Uiso 1 1 calc R . .
C2C C 0.44366(12) 1.15715(15) 0.94147(18) 0.0516(7) Uani 1 1 d . . .
H2C H 0.4842 1.1205 0.9752 0.062 Uiso 1 1 calc R . .
C3C C 0.37754(11) 1.12425(14) 0.91113(16) 0.0428(6) Uani 1 1 d . . .
C4C C 0.31943(11) 1.18280(14) 0.85894(16) 0.0424(6) Uani 1 1 d . . .
H4C H 0.2734 1.1644 0.8353 0.051 Uiso 1 1 calc R . .
C5C C 0.33031(12) 1.26775(14) 0.84252(16) 0.0430(6) Uani 1 1 d . . .
H5C H 0.2906 1.3055 0.8071 0.052 Uiso 1 1 calc R . .
C6C C 0.37535(12) 1.03307(15) 0.93688(19) 0.0550(7) Uani 1 1 d . . .
H6C H 0.4188 1.0027 0.9673 0.066 Uiso 1 1 calc R . .
O11 O 0.08477(8) -0.03572(11) 0.64610(12) 0.0566(5) Uani 1 1 d . . .
O12 O -0.03020(9) -0.07279(11) 0.56615(15) 0.0760(6) Uani 1 1 d . . .
O13 O -0.20423(8) 0.15756(11) 0.50714(13) 0.0609(5) Uani 1 1 d . . .
O14 O -0.16428(9) 0.29369(11) 0.56397(13) 0.0608(5) Uani 1 1 d . . .
O15 O 0.08072(9) 0.37427(12) 0.71171(14) 0.0713(6) Uani 1 1 d . . .
O16 O 0.16453(9) 0.27581(12) 0.74951(15) 0.0782(6) Uani 1 1 d . . .
C11 C 0.00396(11) 0.07616(14) 0.61839(16) 0.0388(5) Uani 1 1 d . . .
C12 C -0.06506(11) 0.10063(14) 0.58315(16) 0.0412(6) Uani 1 1 d . . .
H12 H -0.1019 0.0585 0.5535 0.049 Uiso 1 1 calc R . .
C13 C -0.07975(11) 0.18724(14) 0.59173(16) 0.0386(5) Uani 1 1 d . . .
C14 C -0.02527(11) 0.25017(14) 0.63568(16) 0.0403(6) Uani 1 1 d . . .
H14 H -0.0350 0.3082 0.6422 0.048 Uiso 1 1 calc R . .
C15 C 0.04389(11) 0.22661(14) 0.67007(16) 0.0387(5) Uani 1 1 d . . .
C16 C 0.05842(11) 0.13962(14) 0.66190(16) 0.0418(6) Uani 1 1 d . . .
H16 H 0.1050 0.1236 0.6857 0.050 Uiso 1 1 calc R . .
C17 C 0.01758(12) -0.01835(15) 0.60737(17) 0.0460(6) Uani 1 1 d . . .
C18 C -0.15438(12) 0.21369(15) 0.55177(17) 0.0430(6) Uani 1 1 d . . .
C19 C 0.10293(12) 0.29389(16) 0.71466(18) 0.0502(6) Uani 1 1 d . . .
H11O H 0.0902(16) -0.107(2) 0.639(2) 0.110(11) Uiso 1 1 d . . .
H15O H 0.1184(19) 0.419(2) 0.746(2) 0.125(13) Uiso 1 1 d . . .
H13O H -0.222(2) 0.315(3) 0.535(3) 0.162(15) 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
O1A C1A C2A 120.6(2) . . ?
O1A C1A C6A 121.2(2) . . ?
C2A C1A C6A 118.06(19) . . ?
C6B C2A C1A 115.5(2) . . ?
C6B C2A C3A 127.0(2) . . ?
C1A C2A C3A 117.40(19) . . ?
C2A C3A C4A 112.92(18) . . ?
C5A C4A C3A 111.5(2) . . ?
C6A C5A C4A 111.9(2) . . ?
C6C C6A C5A 127.0(2) . . ?
C6C C6A C1A 116.0(2) . . ?
C5A C6A C1A 116.99(18) . . ?
C1B N1B C5B 116.8(2) . . ?
N1B C1B C2B 123.4(2) . . ?
C1B C2B C3B 119.9(2) . . ?
C2B C3B C4B 116.7(2) . . ?
C2B C3B C6B 117.6(2) . . ?
C4B C3B C6B 125.8(2) . . ?
C5B C4B C3B 119.5(2) . . ?
N1B C5B C4B 123.7(2) . . ?
C2A C6B C3B 131.2(2) . . ?
C1C N1C C5C 117.12(19) . . ?
N1C C1C C2C 122.9(2) . . ?
C1C C2C C3C 120.6(2) . . ?
C2C C3C C4C 115.9(2) . . ?
C2C C3C C6C 117.72(19) . . ?
C4C C3C C6C 126.42(19) . . ?
C5C C4C C3C 119.7(2) . . ?
N1C C5C C4C 123.7(2) . . ?
C6A C6C C3C 132.3(2) . . ?
C12 C11 C16 119.35(19) . . ?
C12 C11 C17 118.81(19) . . ?
C16 C11 C17 121.83(19) . . ?
C13 C12 C11 120.47(19) . . ?
C12 C13 C14 120.04(19) . . ?
C12 C13 C18 120.26(19) . . ?
C14 C13 C18 119.68(19) . . ?
C13 C14 C15 120.0(2) . . ?
C16 C15 C14 119.75(19) . . ?
C16 C15 C19 119.25(19) . . ?
C14 C15 C19 120.99(19) . . ?
C15 C16 C11 120.42(19) . . ?
O12 C17 O11 123.7(2) . . ?
O12 C17 C11 122.0(2) . . ?
O11 C17 C11 114.25(19) . . ?
O13 C18 O14 123.3(2) . . ?
O13 C18 C13 119.3(2) . . ?
O14 C18 C13 117.5(2) . . ?
O16 C19 O15 123.7(2) . . ?
O16 C19 C15 123.3(2) . . ?
O15 C19 C15 112.9(2) . . ?
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
O1A C1A 1.214(3) . ?
C1A C2A 1.497(3) . ?
C1A C6A 1.502(3) . ?
C2A C6B 1.339(3) . ?
C2A C3A 1.503(3) . ?
C3A C4A 1.517(3) . ?
C4A C5A 1.512(3) . ?
C5A C6A 1.493(3) . ?
C6A C6C 1.337(3) . ?
N1B C1B 1.330(3) . ?
N1B C5B 1.335(3) . ?
C1B C2B 1.372(3) . ?
C2B C3B 1.385(3) . ?
C3B C4B 1.391(3) . ?
C3B C6B 1.466(3) . ?
C4B C5B 1.369(3) . ?
N1C C1C 1.326(3) . ?
N1C C5C 1.329(3) . ?
C1C C2C 1.372(3) . ?
C2C C3C 1.387(3) . ?
C3C C4C 1.392(3) . ?
C3C C6C 1.459(3) . ?
C4C C5C 1.372(3) . ?
O11 C17 1.303(2) . ?
O12 C17 1.205(3) . ?
O13 C18 1.252(3) . ?
O14 C18 1.272(3) . ?
O15 C19 1.307(3) . ?
O16 C19 1.204(3) . ?
C11 C12 1.383(3) . ?
C11 C16 1.388(3) . ?
C11 C17 1.499(3) . ?
C12 C13 1.383(3) . ?
C13 C14 1.383(3) . ?
C13 C18 1.486(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.385(3) . ?
C15 C19 1.491(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652917
