#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509741
loop_
_publ_author_name
'Santra, Ramkinkar'
'Biradha, Kumar'
_publ_section_title
;
 Two-Dimensional Organic Brick-Wall Layers as Hosts for the Inclusion and
 Study of Aromatics Ensembles: Acid−Pyridine and
 Acid−Carbonyl Synthons for Multicomponent Materials
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4969
_journal_paper_doi               10.1021/cg900759e
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C37 H32 N2 O7'
_chemical_formula_weight         616.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 104.955(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.183(5)
_cell_length_b                   6.875(3)
_cell_length_c                   17.212(6)
_cell_measurement_reflns_used    3344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.66
_cell_volume                     1621.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker CCD APEX-2'
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18938
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0012(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3344
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0766
_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)+(0.1247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1854
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                1855
_reflns_number_total             3344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900759esup1.cif
_cod_data_source_block           8
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1621.4(10)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4509741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
O11 O 0.10747(18) 0.2500 -0.04356(15) 0.0777(10) Uani 1 2 d S
O12 O 0.00384(19) 0.2500 0.03292(14) 0.0768(12) Uani 1 2 d S
H12O H 0.048(3) 0.2500 0.063(2) 0.050 Uiso 1 2 d S
O13 O -0.3359(2) 0.2500 -0.07143(17) 0.0725(9) Uani 1 2 d S
H13O H -0.396(3) 0.2500 -0.057(2) 0.050 Uiso 1 2 d S
O14 O -0.40824(19) 0.2500 -0.20147(18) 0.0772(9) Uani 1 2 d S
O15 O -0.1857(2) 0.2500 -0.39066(15) 0.0782(10) Uani 1 2 d S
O16 O -0.0282(2) 0.2500 -0.33418(15) 0.0778(10) Uani 1 2 d S
H16O H -0.038(2) 0.2500 -0.402(2) 0.050 Uiso 1 2 d S
C11 C -0.0626(2) 0.2500 -0.10516(17) 0.0414(9) Uani 1 2 d S
C12 C -0.1545(2) 0.2500 -0.09436(19) 0.0471(9) Uani 1 2 d S
H12 H -0.1626 0.2500 -0.0424 0.056 Uiso 1 2 calc SR
C13 C -0.2353(2) 0.2500 -0.15873(19) 0.0452(9) Uani 1 2 d S
C14 C -0.2225(2) 0.2500 -0.23653(19) 0.0478(9) Uani 1 2 d S
H14 H -0.2767 0.2500 -0.2806 0.057 Uiso 1 2 calc SR
C15 C -0.1308(3) 0.2500 -0.24819(18) 0.0458(9) Uani 1 2 d S
C16 C -0.0507(2) 0.2500 -0.18306(18) 0.0459(9) Uani 1 2 d S
H16 H 0.0117 0.2500 -0.1910 0.055 Uiso 1 2 calc SR
C17 C 0.0264(2) 0.2500 -0.0374(2) 0.0504(10) Uani 1 2 d S
C18 C -0.3363(3) 0.2500 -0.1474(2) 0.0546(10) Uani 1 2 d S
C19 C -0.1167(3) 0.2500 -0.3320(2) 0.0538(10) Uani 1 2 d S
O31A O 0.13824(16) 0.2500 0.16972(12) 0.0616(9) Uani 1 2 d S
N21A N 0.5133(2) 0.2500 -0.0169(2) 0.0596(9) Uani 1 2 d S
N11A N 0.0163(3) 0.2500 0.5303(2) 0.0701(11) Uani 1 2 d S
C11A C -0.0386(4) 0.2500 0.4594(3) 0.0868(16) Uani 1 2 d S
H11A H -0.1056 0.2500 0.4535 0.104 Uiso 1 2 calc SR
C12A C -0.0065(3) 0.2500 0.3903(2) 0.0718(13) Uani 1 2 d S
H12A H -0.0511 0.2500 0.3401 0.086 Uiso 1 2 calc SR
C13A C 0.0928(3) 0.2500 0.39613(19) 0.0520(10) Uani 1 2 d S
C14A C 0.1493(4) 0.2500 0.4712(3) 0.135(3) Uani 1 2 d S
H14A H 0.2168 0.2500 0.4800 0.162 Uiso 1 2 calc SR
C15A C 0.1094(5) 0.2500 0.5353(3) 0.137(3) Uani 1 2 d S
H15A H 0.1520 0.2500 0.5864 0.164 Uiso 1 2 calc SR
C16A C 0.1238(3) 0.2500 0.32072(18) 0.0464(9) Uani 1 2 d S
H16A H 0.0730 0.2500 0.2741 0.056 Uiso 1 2 calc SR
C21A C 0.5417(3) 0.2500 0.0634(3) 0.0841(16) Uani 1 2 d S
H21A H 0.6083 0.2500 0.0879 0.101 Uiso 1 2 calc SR
C22A C 0.4797(3) 0.2500 0.1111(3) 0.0805(15) Uani 1 2 d S
H22A H 0.5044 0.2500 0.1666 0.097 Uiso 1 2 calc SR
C23A C 0.3822(2) 0.2500 0.07905(19) 0.0455(9) Uani 1 2 d S
C24A C 0.3527(3) 0.2500 -0.0038(2) 0.0809(17) Uani 1 2 d S
H24A H 0.2864 0.2500 -0.0296 0.097 Uiso 1 2 calc SR
C25A C 0.4201(3) 0.2500 -0.0489(3) 0.0831(16) Uani 1 2 d S
H25A H 0.3976 0.2500 -0.1047 0.100 Uiso 1 2 calc SR
C26A C 0.3051(2) 0.2500 0.12195(19) 0.0432(9) Uani 1 2 d S
H26A H 0.2419 0.2500 0.0887 0.052 Uiso 1 2 calc SR
C31A C 0.2146(2) 0.2500 0.22166(18) 0.0435(9) Uani 1 2 d S
C32A C 0.2118(2) 0.2500 0.30847(18) 0.0479(9) Uani 1 2 d S
C33A C 0.3068(3) 0.2500 0.3713(2) 0.0774(15) Uani 1 2 d S
C34A C 0.3865(4) 0.3718(12) 0.3432(3) 0.0771(19) Uani 0.50 1 d P
C35A C 0.4022(3) 0.2500 0.2681(2) 0.0733(14) Uani 1 2 d S
C36A C 0.3100(2) 0.2500 0.20087(19) 0.0478(9) Uani 1 2 d S
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
C12 C11 C16 119.2(3) . .
C12 C11 C17 122.9(3) . .
C16 C11 C17 117.9(3) . .
C11 C12 C13 121.2(3) . .
C12 C13 C14 119.1(3) . .
C12 C13 C18 121.5(3) . .
C14 C13 C18 119.4(3) . .
C15 C14 C13 120.3(3) . .
C14 C15 C16 119.9(3) . .
C14 C15 C19 120.5(3) . .
C16 C15 C19 119.6(3) . .
C15 C16 C11 120.3(3) . .
O11 C17 O12 123.4(3) . .
O11 C17 C11 125.4(3) . .
O12 C17 C11 111.2(3) . .
O14 C18 O13 124.4(3) . .
O14 C18 C13 123.7(3) . .
O13 C18 C13 111.9(3) . .
O15 C19 O16 124.7(3) . .
O15 C19 C15 121.3(3) . .
O16 C19 C15 114.0(3) . .
C25A N21A C21A 116.2(3) . .
C11A N11A C15A 115.1(4) . .
N11A C11A C12A 125.0(4) . .
C11A C12A C13A 119.6(4) . .
C14A C13A C12A 114.5(3) . .
C14A C13A C16A 127.8(4) . .
C12A C13A C16A 117.7(3) . .
C13A C14A C15A 120.9(5) . .
N11A C15A C14A 124.9(5) . .
C32A C16A C13A 130.6(3) . .
N21A C21A C22A 124.0(4) . .
C21A C22A C23A 120.8(4) . .
C22A C23A C24A 115.3(3) . .
C22A C23A C26A 127.7(3) . .
C24A C23A C26A 116.9(3) . .
C25A C24A C23A 120.8(4) . .
N21A C25A C24A 122.8(4) . .
C36A C26A C23A 131.1(3) . .
O31A C31A C36A 121.2(3) . .
O31A C31A C32A 119.0(3) . .
C36A C31A C32A 119.9(3) . .
C16A C32A C33A 126.8(3) . .
C16A C32A C31A 115.3(3) . .
C33A C32A C31A 118.0(3) . .
C32A C33A C34A 111.2(3) . .
C32A C33A C34A 111.2(3) . 4_565
C34A C33A C34A 64.0(6) . 4_565
C33A C34A C35A 103.3(4) . .
C33A C34A C34A 58.0(3) . 4_565
C35A C34A C34A 58.5(3) . 4_565
C36A C35A C34A 110.2(3) . 4_565
C36A C35A C34A 110.2(3) . .
C34A C35A C34A 63.0(5) 4_565 .
C26A C36A C31A 115.5(3) . .
C26A C36A C35A 125.8(3) . .
C31A C36A C35A 118.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.182(4) .
O12 C17 1.328(4) .
O13 C18 1.306(4) .
O14 C18 1.191(4) .
O15 C19 1.211(5) .
O16 C19 1.265(5) .
C11 C12 1.364(4) .
C11 C16 1.394(4) .
C11 C17 1.481(5) .
C12 C13 1.373(5) .
C13 C14 1.397(4) .
C13 C18 1.495(5) .
C14 C15 1.366(5) .
C15 C16 1.375(5) .
C15 C19 1.507(4) .
O31A C31A 1.214(4) .
N21A C25A 1.295(5) .
N21A C21A 1.335(6) .
N11A C11A 1.266(6) .
N11A C15A 1.302(8) .
C11A C12A 1.380(5) .
C12A C13A 1.385(6) .
C13A C14A 1.334(6) .
C13A C16A 1.474(4) .
C14A C15A 1.363(7) .
C16A C32A 1.318(5) .
C21A C22A 1.349(6) .
C22A C23A 1.350(5) .
C23A C24A 1.379(5) .
C23A C26A 1.469(4) .
C24A C25A 1.378(5) .
C26A C36A 1.342(4) .
C31A C36A 1.486(5) .
C31A C32A 1.505(4) .
C32A C33A 1.494(5) .
C33A C34A 1.579(7) .
C33A C34A 1.579(7) 4_565
C34A C35A 1.603(7) .
C34A C34A 1.675(16) 4_565
C35A C36A 1.506(5) .
C35A C34A 1.603(7) 4_565
