#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/89/7218974.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_7218974
loop_
_publ_author_name
'Saha, Subhankar'
'Rajput, Lalit'
'Joseph, Sumy'
'Mishra, Manish Kumar'
'Ganguly, Somnath'
'Desiraju, Gautam R.'
_publ_section_title
;
 IR spectroscopy as a probe for C--H⋯X hydrogen bonded
 supramolecular synthons
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1273
_journal_paper_doi               10.1039/C4CE02034K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C30 H24 N2 O2'
_chemical_formula_weight         444.51
_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
_audit_update_record
;
2014-11-10 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.629(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.118(12)
_cell_length_b                   5.881(5)
_cell_length_c                   15.040(13)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    150
_cell_measurement_theta_max      33.5
_cell_measurement_theta_min      2.9
_cell_volume                     1144.0(17)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10185
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0872
_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)+(0.1286P)²+2.6816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.2901
_reflns_number_gt                1913
_reflns_number_total             2241
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce02034k2.cif
_cod_data_source_block           46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7218966--7218974.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7218974
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
C001 C 0.3579(3) 0.2061(6) 0.1739(3) 0.0277(9) Uani 1 1 d .
C002 C 0.3226(3) -0.0091(6) 0.1925(3) 0.0260(8) Uani 1 1 d .
C003 C 0.2648(3) -0.1518(7) 0.1136(3) 0.0276(8) Uani 1 1 d .
H003 H 0.2416 -0.2920 0.1254 0.033 Uiso 1 1 calc R
C004 C 0.4161(3) 0.3484(7) 0.2538(3) 0.0339(9) Uani 1 1 d .
H004 H 0.4394 0.4885 0.2421 0.041 Uiso 1 1 calc R
C005 C 0.2425(3) -0.0855(7) 0.0195(3) 0.0303(9) Uani 1 1 d .
O1 O 0.1864(3) -0.2284(5) -0.0538(2) 0.0448(9) Uani 1 1 d .
H1 H 0.1781 -0.1706 -0.1060 0.067 Uiso 1 1 calc R
C007 C 0.2775(3) 0.1283(7) 0.0014(3) 0.0326(9) Uani 1 1 d .
H007 H 0.2624 0.1734 -0.0621 0.039 Uiso 1 1 calc R
C008 C 0.3466(3) -0.0722(7) 0.2908(3) 0.0310(9) Uani 1 1 d .
H008 H 0.3240 -0.2114 0.3043 0.037 Uiso 1 1 calc R
C009 C 0.3336(3) 0.2697(7) 0.0770(3) 0.0305(9) Uani 1 1 d .
H009 H 0.3559 0.4097 0.0639 0.037 Uiso 1 1 calc R
C010 C 0.4382(3) 0.2832(8) 0.3472(3) 0.0391(10) Uani 1 1 d .
H010 H 0.4765 0.3780 0.3985 0.047 Uiso 1 1 calc R
C011 C 0.4025(3) 0.0704(8) 0.3653(3) 0.0364(10) Uani 1 1 d .
H011 H 0.4173 0.0268 0.4290 0.044 Uiso 1 1 calc R
N1 N 0.1250(2) 0.5800(6) 0.2567(2) 0.0313(8) Uani 1 1 d .
C014 C 0.0257(3) 0.5167(6) 0.0536(3) 0.0259(8) Uani 1 1 d .
C015 C 0.0939(3) 0.3551(7) 0.1138(3) 0.0301(9) Uani 1 1 d .
H015 H 0.1083 0.2232 0.0875 0.036 Uiso 1 1 calc R
C016 C 0.0600(3) 0.7350(7) 0.1989(3) 0.0345(9) Uani 1 1 d .
H016 H 0.0481 0.8664 0.2273 0.041 Uiso 1 1 calc R
C017 C 0.1400(3) 0.3926(7) 0.2133(3) 0.0317(9) Uani 1 1 d .
H017 H 0.1840 0.2810 0.2521 0.038 Uiso 1 1 calc R
C018 C 0.0089(3) 0.7111(7) 0.0985(3) 0.0331(9) Uani 1 1 d .
H018 H -0.0359 0.8239 0.0618 0.040 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
_geom_angle_site_symmetry_3
C009 C001 C004 122.4(4) .
C009 C001 C002 118.7(3) .
C004 C001 C002 118.9(4) .
C003 C002 C008 122.2(4) .
C003 C002 C001 119.3(3) .
C008 C002 C001 118.5(3) .
C005 C003 C002 120.8(4) .
C010 C004 C001 121.3(4) .
O1 C005 C003 118.5(4) .
O1 C005 C007 121.8(3) .
C003 C005 C007 119.7(4) .
C009 C007 C005 120.5(4) .
C011 C008 C002 120.6(4) .
C007 C009 C001 121.0(4) .
C004 C010 C011 119.6(4) .
C008 C011 C010 121.1(4) .
C016 N1 C017 116.4(3) .
C018 C014 C015 116.7(3) .
C018 C014 C014 121.9(4) 3_565
C015 C014 C014 121.4(4) 3_565
C017 C015 C014 119.6(4) .
N1 C016 C018 123.9(4) .
N1 C017 C015 123.8(4) .
C016 C018 C014 119.5(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C001 C009 1.408(5) .
C001 C004 1.424(5) .
C001 C002 1.428(5) .
C002 C003 1.415(5) .
C002 C008 1.427(5) .
C003 C005 1.377(5) .
C004 C010 1.366(6) .
C005 O1 1.360(5) .
C005 C007 1.417(6) .
C007 C009 1.374(6) .
C008 C011 1.369(6) .
C010 C011 1.417(7) .
N1 C016 1.338(5) .
N1 C017 1.340(5) .
C014 C018 1.396(5) .
C014 C015 1.397(5) .
C014 C014 1.491(7) 3_565
C015 C017 1.390(5) .
C016 C018 1.395(6) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199567
