#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:53:43 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247585.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_7247585
loop_
_publ_author_name
'Sobczak, Paulina'
'Sierański, Tomasz'
'Świątkowski, Marcin'
'Trzęsowska-Kruszyńska, Agata'
_publ_section_title
;
 New Schiff base salts as sources of blue and green light in the solid
 state: the role of the anion and protonation
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              6185
_journal_page_last               6193
_journal_paper_doi               10.1039/D3CE00758H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H13 N O3'
_chemical_formula_sum            'C15 H13 N O3'
_chemical_formula_weight         255.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-06
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-07-28 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.4431(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.82566(3)
_cell_length_b                   15.07160(6)
_cell_length_c                   21.19950(9)
_cell_measurement_reflns_used    68442
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.7130
_cell_measurement_theta_min      3.5740
_cell_volume                     1221.227(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.68a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  26.00   0.50    0.10    --   49.71 -19.00-180.00  102
  2  ω    -43.00  24.00   0.50    0.10    --  -50.71  38.00 -60.00  134
  3  ω    -26.00  25.00   0.50    0.10    --  -50.71  19.00   0.00  102
  4  ω    -26.00  25.00   0.50    0.10    --  -50.71  19.00 150.00  102
  5  ω    -26.00  25.00   0.50    0.10    --  -50.71  19.00-120.00  102
  6  ω    -26.00  25.00   0.50    0.10    --  -50.71  19.00-150.00  102
  7  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00 -60.00   64
  8  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00  60.00   64
  9  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00  90.00   64
 10  ω   -158.00 -73.00   0.50    0.22    --  -86.25-125.00  30.00  170
 11  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00  30.00   64
 12  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00 -30.00   64
 13  ω     39.00 107.00   0.50    0.22    --  107.75 -99.00 -60.00  136
 14  ω     39.00 107.00   0.50    0.22    --  107.75 -99.00 120.00  136
 15  ω     38.00 117.00   0.50    0.22    --  107.75-132.00 -55.00  158
 16  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00 -60.00   58
 17  ω     43.00 105.00   0.50    0.22    --  107.75 -77.00 120.00  124
 18  ω     97.00 178.00   0.50    0.22    --  107.75  19.00-150.00  162
 19  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00 -90.00   58
 20  ω     27.00 114.00   0.50    0.10    --   49.71  77.00 150.00  174
 21  ω     27.00 114.00   0.50    0.10    --   49.71  77.00 -60.00  174
 22  ω     60.00 121.00   0.50    0.10    --   49.71-178.00-180.00  122
 23  ω     27.00 114.00   0.50    0.10    --   49.71  77.00  30.00  174
 24  ω   -115.00 -28.00   0.50    0.10    --  -50.71 -77.00 -90.00  174
 25  ω   -157.00 -71.00   0.50    0.22    --  -86.25 -57.00 -30.00  172
 26  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00 -60.00  174
 27  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00 120.00  174
 28  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00  30.00  174
 29  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00-180.00  174
 30  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00-120.00  174
 31  ω     97.00 178.00   0.50    0.22    --  107.75  38.00 -90.00  162
 32  ω     37.00 165.00   0.50    0.22    --  107.75   0.00 120.00  256
 33  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00-180.00   58
 34  ω     39.00 107.00   0.50    0.22    --  107.75 -99.00  30.00  136
 35  ω     27.00 114.00   0.50    0.10    --   49.71  77.00 120.00  174
 36  ω     27.00 114.00   0.50    0.10    --   49.71  77.00-150.00  174
 37  ω     35.00 121.00   0.50    0.10    --   49.71  57.00 -60.00  172
 38  ω   -115.00 -28.00   0.50    0.10    --  -50.71 -77.00  30.00  174
 39  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00 150.00  170
 40  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00  60.00  174
 41  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00-150.00  174
 42  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00   0.00  174
 43  ω    -43.00 -11.00   0.50    0.22    --  -86.25  38.00 120.00   64
 44  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00  90.00  174
 45  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00 150.00  174
 46  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00 -90.00  174
 47  ω     43.00 105.00   0.50    0.22    --  107.75 -77.00   0.00  124
 48  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00  30.00   58
 49  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00 150.00   58
 50  ω     62.00 120.00   0.50    0.10    --   49.71 178.00  60.00  116
 51  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00 -90.00  170
 52  ω   -115.00 -28.00   0.50    0.10    --  -50.71 -77.00 120.00  174
 53  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00  60.00  170
 54  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00-180.00  170
 55  ω   -151.00 -64.00   0.50    0.22    --  -86.25 -77.00 -30.00  174
 56  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00  90.00   58
 57  ω     85.00 172.00   0.50    0.22    --  107.75  77.00  60.00  174
 58  ω     94.00 178.00   0.50    0.22    --  107.75 125.00 -30.00  168
 59  ω     85.00 172.00   0.50    0.22    --  107.75  77.00 -30.00  174
 60  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00 120.00   58
 61  ω     39.00 107.00   0.50    0.22    --  107.75 -99.00  60.00  136
 62  ω     85.00 172.00   0.50    0.22    --  107.75  77.00-150.00  174
 63  ω     85.00 172.00   0.50    0.22    --  107.75  77.00  30.00  174
 64  ω     85.00 172.00   0.50    0.22    --  107.75  77.00 120.00  174
 65  ω     35.00 121.00   0.50    0.10    --   49.71  57.00 120.00  172
 66  ω     35.00 121.00   0.50    0.10    --   49.71  57.00 -30.00  172
 67  ω     35.00 121.00   0.50    0.10    --   49.71  57.00  30.00  172
 68  ω     39.00 124.00   0.50    0.10    --   49.71  38.00 -60.00  170
 69  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00-120.00  170
 70  ω   -157.00 -71.00   0.50    0.22    --  -86.25 -57.00  30.00  172
 71  ω   -161.00 -76.00   0.50    0.22    --  -86.25 -38.00-150.00  170
 72  ω   -157.00 -71.00   0.50    0.22    --  -86.25 -57.00-180.00  172
 73  ω   -157.00 -71.00   0.50    0.22    --  -86.25 -57.00   0.00  172
 74  ω   -158.00 -73.00   0.50    0.22    --  -86.25-125.00-150.00  170
 75  ω   -161.00 -76.00   0.50    0.22    --  -86.25 -38.00 -90.00  170
 76  ω     43.00 105.00   0.50    0.22    --  107.75 -77.00 -60.00  124
 77  ω     93.00 178.00   0.50    0.22    --  107.75  57.00-180.00  170
 78  ω     37.00  66.00   0.50    0.22    --  107.75 -57.00-150.00   58
 79  ω     85.00 172.00   0.50    0.22    --  107.75  77.00  90.00  174
 80  ω     35.00 121.00   0.50    0.10    --   49.71  57.00-180.00  172
 81  ω    -25.00  26.00   0.50    0.10    --   49.71 -19.00 150.00  102
 82  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00  30.00  170
 83  ω   -115.00 -28.00   0.50    0.10    --  -50.71 -77.00 -30.00  174
 84  ω   -125.00 -40.00   0.50    0.10    --  -50.71 -38.00-150.00  170
 85  ω   -157.00 -71.00   0.50    0.22    --  -86.25 -57.00 120.00  172
 86  ω     93.00 178.00   0.50    0.22    --  107.75  57.00  60.00  170
 87  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-180.00  256
 88  ω     93.00 178.00   0.50    0.22    --  107.75  57.00 -60.00  170
 89  ω     85.00 172.00   0.50    0.22    --  107.75  77.00   0.00  174
 90  ω     85.00 172.00   0.50    0.22    --  107.75  77.00 -90.00  174
 91  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-150.00  256
 92  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-120.00  256
 93  ω     37.00 165.00   0.50    0.22    --  107.75   0.00 -90.00  256
 94  ω     85.00 172.00   0.50    0.22    --  107.75  77.00-120.00  174
 95  ω   -122.00 -36.00   0.50    0.10    --  -50.71 -57.00  90.00  172
 96  ω   -126.00 -40.00   0.50    0.10    --  -50.71 -19.00  90.00  172
 97  ω   -126.00 -40.00   0.50    0.10    --  -50.71 -19.00 -90.00  172
 98  ω   -126.00 -40.00   0.50    0.10    --  -50.71 -19.00  30.00  172
 99  ω   -126.00 -40.00   0.50    0.10    --  -50.71 -19.00 -30.00  172
100  ω     37.00 165.00   0.50    0.22    --  107.75   0.00 -30.00  256
101  ω     37.00 165.00   0.50    0.22    --  107.75   0.00 150.00  256
102  ω     37.00 165.00   0.50    0.22    --  107.75   0.00 -60.00  256
103  ω     37.00 165.00   0.50    0.22    --  107.75   0.00  90.00  256
104  ω     37.00 165.00   0.50    0.22    --  107.75   0.00  60.00  256
105  ω     37.00 165.00   0.50    0.22    --  107.75   0.00  30.00  256
106  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-180.00  256
107  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-150.00  256
108  ω     37.00 165.00   0.50    0.22    --  107.75   0.00-120.00  256
109  ω     37.00 165.00   0.50    0.22    --  107.75   0.00   0.00  256
110  ω    -21.00 106.00   0.50    0.10    --   49.71   0.00-180.00  254
111  ω    -21.00 106.00   0.50    0.10    --   49.71   0.00 -60.00  254
112  ω   -115.00 -28.00   0.50    0.10    --  -50.71 -77.00  60.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287775000
_diffrn_orient_matrix_UB_12      0.0350233000
_diffrn_orient_matrix_UB_13      -0.0682860000
_diffrn_orient_matrix_UB_21      -0.0556721000
_diffrn_orient_matrix_UB_22      0.0947184000
_diffrn_orient_matrix_UB_23      0.0249828000
_diffrn_orient_matrix_UB_31      0.3981935000
_diffrn_orient_matrix_UB_32      0.0157831000
_diffrn_orient_matrix_UB_33      0.0016933000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            85187
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.910
_diffrn_reflns_theta_min         3.599
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.68a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0432P)²+0.4861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0893
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2533
_reflns_number_total             2622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00758h2.cif
_cod_data_source_block           ps010-no3pl
_cod_depositor_comments
'Adding full bibliography for 7247579--7247585.cif.'
_cod_original_cell_volume        1221.225(11)
_cod_database_code               7247585
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C15 H13 N1 O3'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C7(H7), C6(H6), C4(H4), C14(H14), C13(H13), C3(H3), C8(H8)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.703
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.5969(2) 0.13698(5) 0.72128(3) 0.02125(18) Uani 1 1 d . . . . .
O1 O 0.8309(2) 0.94148(5) 0.56585(4) 0.0267(2) Uani 1 1 d . . . . .
H1 H 0.869709 0.991866 0.550729 0.040 Uiso 1 1 calc R U . . .
O2 O 1.0470(2) 0.89793(5) 0.47433(4) 0.02499(19) Uani 1 1 d . . . . .
N1 N 0.7370(2) 0.52120(6) 0.59710(4) 0.01749(19) Uani 1 1 d . . . . .
C5 C 0.7898(3) 0.61119(6) 0.58251(4) 0.0158(2) Uani 1 1 d . . . . .
C12 C 0.6302(3) 0.22318(6) 0.70204(5) 0.0167(2) Uani 1 1 d . . . . .
C10 C 0.8563(3) 0.36769(7) 0.72961(5) 0.0172(2) Uani 1 1 d . . . . .
H10 H 0.974299 0.405907 0.759110 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8020(3) 0.27972(7) 0.74523(5) 0.0177(2) Uani 1 1 d . . . . .
H11 H 0.881614 0.257877 0.785347 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9823(3) 0.71917(7) 0.50769(4) 0.0166(2) Uani 1 1 d . . . . .
H7 H 1.087924 0.732853 0.469119 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9397(3) 0.63151(6) 0.52505(4) 0.0169(2) Uani 1 1 d . . . . .
H6 H 1.011701 0.585195 0.498120 0.020 Uiso 1 1 calc R U . . .
C4 C 0.6780(3) 0.67981(7) 0.62141(4) 0.0166(2) Uani 1 1 d . . . . .
H4 H 0.574607 0.666228 0.660213 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7390(3) 0.40090(6) 0.67069(4) 0.0160(2) Uani 1 1 d . . . . .
C14 C 0.5609(3) 0.34364(7) 0.62863(5) 0.0169(2) Uani 1 1 d . . . . .
H14 H 0.475364 0.365786 0.588949 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5062(3) 0.25533(7) 0.64343(5) 0.0174(2) Uani 1 1 d . . . . .
H13 H 0.386021 0.217174 0.614168 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7179(3) 0.76760(7) 0.60334(5) 0.0166(2) Uani 1 1 d . . . . .
H3 H 0.640937 0.814032 0.629695 0.020 Uiso 1 1 calc R U . . .
C2 C 0.8713(3) 0.78781(6) 0.54639(4) 0.0158(2) Uani 1 1 d . . . . .
C8 C 0.8088(3) 0.49300(7) 0.65297(5) 0.0168(2) Uani 1 1 d . . . . .
H8 H 0.909378 0.532467 0.683616 0.020 Uiso 1 1 calc R U . . .
C1 C 0.9228(3) 0.88026(7) 0.52591(5) 0.0182(2) Uani 1 1 d . . . . .
C15 C 0.4344(3) 0.07623(7) 0.67719(5) 0.0239(2) Uani 1 1 d . . . . .
H15A H 0.556335 0.078087 0.637481 0.036 Uiso 1 1 calc R U . . .
H15B H 0.188923 0.092983 0.669272 0.036 Uiso 1 1 calc R U . . .
H15C H 0.446713 0.016038 0.694621 0.036 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 -2 0.0861
2 0 -1 0.1068
-2 0 1 0.1068
0 10 2 0.1095
0 1 -14 0.0492
0 -1 14 0.0328
2 0 10 0.0626
2 1 5 0.0903
-2 0 -9 0.1012
0 5 12 0.0523
0 -5 -12 0.0730
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 O3 C15 117.12(8) . . ?
C1 O1 H1 109.5 . . ?
C8 N1 C5 119.80(9) . . ?
C6 C5 N1 117.98(9) . . ?
C4 C5 N1 122.12(9) . . ?
C4 C5 C6 119.77(9) . . ?
O3 C12 C11 115.56(9) . . ?
O3 C12 C13 124.14(9) . . ?
C11 C12 C13 120.29(9) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.63(9) . . ?
C9 C10 H10 119.7 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.97(9) . . ?
C10 C11 H11 120.0 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C2 120.57(9) . . ?
C2 C7 H7 119.7 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.81(9) . . ?
C7 C6 H6 120.1 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.09(9) . . ?
C3 C4 H4 120.0 . . ?
C10 C9 C8 120.78(9) . . ?
C14 C9 C10 118.50(9) . . ?
C14 C9 C8 120.70(9) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 121.54(9) . . ?
C13 C14 H14 119.2 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.05(9) . . ?
C14 C13 H13 120.5 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.09(9) . . ?
C2 C3 H3 120.0 . . ?
C7 C2 C3 119.66(9) . . ?
C7 C2 C1 118.60(9) . . ?
C3 C2 C1 121.74(9) . . ?
N1 C8 C9 121.23(9) . . ?
N1 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
O1 C1 C2 115.59(9) . . ?
O2 C1 O1 122.83(9) . . ?
O2 C1 C2 121.57(9) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
O3 C12 1.3692(12) . ?
O3 C15 1.4314(13) . ?
O1 H1 0.8400 . ?
O1 C1 1.3105(12) . ?
O2 C1 1.2396(12) . ?
N1 C5 1.4076(13) . ?
N1 C8 1.2773(14) . ?
C5 C6 1.4021(14) . ?
C5 C4 1.4012(14) . ?
C12 C11 1.3944(14) . ?
C12 C13 1.3978(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.3845(14) . ?
C10 C9 1.4015(14) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.3831(14) . ?
C7 C2 1.3976(14) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.3878(14) . ?
C9 C14 1.3973(14) . ?
C9 C8 1.4656(14) . ?
C14 H14 0.9500 . ?
C14 C13 1.3855(14) . ?
C13 H13 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.3983(14) . ?
C2 C1 1.4751(14) . ?
C8 H8 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C12 C11 C10 178.44(9) . . . . ?
O3 C12 C13 C14 -178.78(9) . . . . ?
N1 C5 C6 C7 177.24(9) . . . . ?
N1 C5 C4 C3 -176.33(9) . . . . ?
C5 N1 C8 C9 176.62(9) . . . . ?
C5 C4 C3 C2 -0.28(15) . . . . ?
C10 C9 C14 C13 -1.47(15) . . . . ?
C10 C9 C8 N1 172.32(10) . . . . ?
C11 C12 C13 C14 0.94(15) . . . . ?
C11 C10 C9 C14 1.10(15) . . . . ?
C11 C10 C9 C8 -177.45(9) . . . . ?
C7 C2 C1 O1 -176.39(9) . . . . ?
C7 C2 C1 O2 3.19(15) . . . . ?
C6 C5 C4 C3 -0.51(15) . . . . ?
C6 C7 C2 C3 0.41(15) . . . . ?
C6 C7 C2 C1 179.92(9) . . . . ?
C4 C5 C6 C7 1.25(15) . . . . ?
C4 C3 C2 C7 0.33(15) . . . . ?
C4 C3 C2 C1 -179.16(9) . . . . ?
C9 C10 C11 C12 0.26(15) . . . . ?
C9 C14 C13 C12 0.46(15) . . . . ?
C14 C9 C8 N1 -6.21(15) . . . . ?
C13 C12 C11 C10 -1.29(15) . . . . ?
C3 C2 C1 O1 3.12(15) . . . . ?
C3 C2 C1 O2 -177.31(10) . . . . ?
C2 C7 C6 C5 -1.20(15) . . . . ?
C8 N1 C5 C6 137.55(10) . . . . ?
C8 N1 C5 C4 -46.56(14) . . . . ?
C8 C9 C14 C13 177.08(9) . . . . ?
C15 O3 C12 C11 -177.57(9) . . . . ?
C15 O3 C12 C13 2.16(14) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0824 -9.7101 -1.5961 -0.2287 -0.9550 -0.1888
2.4830 0.0169 -0.5500 -0.0333 -0.1504 0.9881
-2.4830 -0.0169 0.5500 0.0333 0.1504 -0.9881
-0.0142 9.7155 1.6185 0.2302 0.9615 0.1504
0.0796 1.1957 -13.6580 0.9722 -0.2324 0.0274
0.0339 -1.1270 13.6485 -0.9725 0.2323 0.0188
1.6177 0.1217 10.0473 -0.7284 0.1725 0.6631
2.2633 0.9345 4.9652 -0.3715 0.0866 0.9244
-1.7657 -0.2777 -9.2423 0.6722 -0.1589 -0.7231
0.0858 4.8665 11.8964 -0.6444 0.7534 0.1311
0.0614 -4.8040 -11.9858 0.6484 -0.7579 -0.0717
