#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/30/1513074.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_1513074
loop_
_publ_author_name
'Ivanova, Bojidarka'
'Nikolova, R.'
'Zareva, S.'
'Mayer-Figge, H.'
'Sheldrick, W.'
'Spiteller, Michael'
_publ_section_title
;
 Errata for Crystal structure of 4-isonicotinoyl coumarin
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              43
_journal_page_last               43
_journal_paper_doi               10.2116/xraystruct.26.43
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C15 H9 N O3'
_chemical_formula_sum            'C15 H10 N6 O6'
_chemical_formula_weight         370.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.449(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.801(2)
_cell_length_b                   16.248(5)
_cell_length_c                   9.812(2)
_cell_measurement_temperature    199(2)
_cell_volume                     1186.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker GIS'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7282
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+0.0038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                1405
_reflns_number_total             2106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            AS-RN5.cif
_cod_data_source_block           scan_0m_p21_c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1186.3(6)
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               1513074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1 O 0.05932(17) 0.39094(8) 0.05197(13) 0.0451(4) Uani 1 1 d .
O2 O -0.16137(19) 0.37779(9) 0.14660(15) 0.0576(4) Uani 1 1 d .
O3 O -0.16591(18) 0.22009(9) 0.28716(14) 0.0524(4) Uani 1 1 d .
N1 N -0.2822(2) -0.03520(11) -0.01005(19) 0.0563(5) Uani 1 1 d .
C1 C 0.4279(3) 0.38249(15) -0.0997(2) 0.0614(6) Uani 1 1 d .
H1 H 0.4919 0.4186 -0.1432 0.074 Uiso 1 1 calc R
C2 C 0.2891(3) 0.41325(14) -0.0541(2) 0.0537(6) Uani 1 1 d .
H2 H 0.2573 0.4698 -0.0650 0.064 Uiso 1 1 calc R
C3 C 0.1980(2) 0.35904(12) 0.00786(19) 0.0409(5) Uani 1 1 d .
C4 C -0.0454(2) 0.34266(12) 0.11200(19) 0.0400(5) Uani 1 1 d .
C5 C -0.0051(2) 0.25480(11) 0.12446(18) 0.0356(4) Uani 1 1 d .
C6 C -0.1174(2) 0.19988(12) 0.18510(18) 0.0374(5) Uani 1 1 d .
C7 C -0.1700(2) 0.11775(11) 0.11589(19) 0.0363(5) Uani 1 1 d .
C8 C -0.1958(3) 0.10465(12) -0.0282(2) 0.0446(5) Uani 1 1 d .
H8 H -0.1751 0.1476 -0.0870 0.053 Uiso 1 1 calc R
C9 C -0.2521(3) 0.02820(13) -0.0849(2) 0.0541(6) Uani 1 1 d .
H9 H -0.2706 0.0204 -0.1842 0.065 Uiso 1 1 calc R
C10 C 0.1325(2) 0.22452(11) 0.08360(18) 0.0392(5) Uani 1 1 d .
H10 H 0.1577 0.1673 0.0935 0.047 Uiso 1 1 calc R
C11 C 0.2419(2) 0.27639(12) 0.02559(19) 0.0394(5) Uani 1 1 d .
C12 C 0.3846(3) 0.24719(13) -0.0212(2) 0.0500(5) Uani 1 1 d .
H12 H 0.4178 0.1908 -0.0097 0.060 Uiso 1 1 calc R
C13 C 0.4755(3) 0.30023(16) -0.0833(2) 0.0591(6) Uani 1 1 d .
H13 H 0.5715 0.2805 -0.1153 0.071 Uiso 1 1 calc R
C14 C -0.2566(3) -0.02153(13) 0.1289(2) 0.0561(6) Uani 1 1 d .
H14 H -0.2769 -0.0659 0.1851 0.067 Uiso 1 1 calc R
C15 C -0.2028(3) 0.05245(13) 0.1960(2) 0.0474(5) Uani 1 1 d .
H15 H -0.1884 0.0588 0.2951 0.057 Uiso 1 1 calc R
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
C3 O1 C4 122.54(15)
C9 N1 C14 116.04(19)
C2 C1 C13 121.3(2)
C2 C1 H1 119.3
C13 C1 H1 119.3
C1 C2 C3 117.9(2)
C1 C2 H2 121.0
C3 C2 H2 121.0
O1 C3 C2 116.95(18)
O1 C3 C11 120.84(16)
C2 C3 C11 122.21(18)
O2 C4 O1 116.17(18)
O2 C4 C5 127.05(18)
O1 C4 C5 116.77(16)
C10 C5 C4 120.21(17)
C10 C5 C6 121.03(17)
C4 C5 C6 118.75(15)
O3 C6 C5 122.07(17)
O3 C6 C7 120.18(16)
C5 C6 C7 117.75(15)
C8 C7 C15 117.75(18)
C8 C7 C6 122.45(17)
C15 C7 C6 119.73(17)
C9 C8 C7 118.85(19)
C9 C8 H8 120.6
C7 C8 H8 120.6
N1 C9 C8 124.4(2)
N1 C9 H9 117.8
C8 C9 H9 117.8
C5 C10 C11 121.76(18)
C5 C10 H10 119.1
C11 C10 H10 119.1
C3 C11 C12 118.46(17)
C3 C11 C10 117.76(16)
C12 C11 C10 123.69(18)
C13 C12 C11 119.9(2)
C13 C12 H12 120.0
C11 C12 H12 120.0
C12 C13 C1 120.2(2)
C12 C13 H13 119.9
C1 C13 H13 119.9
N1 C14 C15 124.4(2)
N1 C14 H14 117.8
C15 C14 H14 117.8
C14 C15 C7 118.59(19)
C14 C15 H15 120.7
C7 C15 H15 120.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C3 1.381(2)
O1 C4 1.385(2)
O2 C4 1.202(2)
O3 C6 1.2170(19)
N1 C9 1.326(3)
N1 C14 1.336(3)
C1 C2 1.383(3)
C1 C13 1.384(3)
C1 H1 0.9500
C2 C3 1.382(3)
C2 H2 0.9500
C3 C11 1.384(3)
C4 C5 1.459(3)
C5 C10 1.346(2)
C5 C6 1.493(2)
C6 C7 1.498(3)
C7 C8 1.383(2)
C7 C15 1.389(3)
C8 C9 1.378(3)
C8 H8 0.9500
C9 H9 0.9500
C10 C11 1.433(2)
C10 H10 0.9500
C11 C12 1.407(3)
C12 C13 1.370(3)
C12 H12 0.9500
C13 H13 0.9500
C14 C15 1.374(3)
C14 H14 0.9500
C15 H15 0.9500
