#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/52/7215262.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_7215262
loop_
_publ_author_name
'Taylor, Rupert G. D.'
'Yeo, Benjamin R.'
'Hallett, Andrew J.'
'Kariuki, Benson M.'
'Pope, Simon J. A.'
_publ_section_title
;
 An organometallic complex revealing an unexpected, reversible,
 temperature induced SC--SC transformation
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4641
_journal_paper_doi               10.1039/c4ce00070f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C13 H12 N2 O'
_chemical_formula_sum            'C13 H12 N2 O'
_chemical_formula_weight         212.25
_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                 101.264(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5120(12)
_cell_length_b                   4.8327(6)
_cell_length_c                   21.187(2)
_cell_measurement_reflns_used    919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.96
_cell_volume                     1055.6(2)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.1857
_diffrn_reflns_av_sigmaI/netI    0.2626
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            4182
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9580
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.2443
_refine_ls_R_factor_gt           0.0919
_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)+(0.0277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1920
_reflns_number_gt                919
_reflns_number_total             2414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00070f2.cif
_cod_data_source_block           bmk1001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215250--7215263.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7215262
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
C1 C 0.5269(3) -0.1688(8) 0.87937(15) 0.0276(9) Uani 1 1 d .
C2 C 0.4659(4) -0.2920(8) 0.92394(16) 0.0398(11) Uani 1 1 d .
H2 H 0.4908 -0.2451 0.9682 0.048 Uiso 1 1 calc R
C3 C 0.3689(4) -0.4832(8) 0.90458(17) 0.0462(12) Uani 1 1 d .
H3 H 0.3277 -0.5720 0.9352 0.055 Uiso 1 1 calc R
C4 C 0.3325(4) -0.5434(8) 0.83996(16) 0.0388(11) Uani 1 1 d .
H4 H 0.2648 -0.6736 0.8268 0.047 Uiso 1 1 calc R
C5 C 0.4845(4) -0.2440(8) 0.81532(16) 0.0375(10) Uani 1 1 d .
H5 H 0.5260 -0.1613 0.7840 0.045 Uiso 1 1 calc R
C6 C 0.6301(4) 0.0412(8) 0.90182(17) 0.0346(10) Uani 1 1 d .
C7 C 0.7842(4) 0.3680(8) 0.86575(16) 0.0324(10) Uani 1 1 d .
C8 C 0.8351(4) 0.4905(8) 0.92495(16) 0.0385(11) Uani 1 1 d .
H8 H 0.8031 0.4399 0.9623 0.046 Uiso 1 1 calc R
C9 C 0.9327(4) 0.6867(8) 0.92892(16) 0.0404(11) Uani 1 1 d .
H9 H 0.9665 0.7675 0.9696 0.049 Uiso 1 1 calc R
C10 C 0.9828(4) 0.7696(8) 0.87657(17) 0.0366(10) Uani 1 1 d .
C11 C 0.9296(4) 0.6501(8) 0.81758(17) 0.0428(11) Uani 1 1 d .
H11 H 0.9607 0.7047 0.7802 0.051 Uiso 1 1 calc R
C12 C 0.8328(4) 0.4541(8) 0.81218(16) 0.0393(11) Uani 1 1 d .
H12 H 0.7985 0.3762 0.7712 0.047 Uiso 1 1 calc R
C13 C 1.0911(4) 0.9791(8) 0.88355(17) 0.0498(13) Uani 1 1 d .
H13A H 1.0547 1.1662 0.8817 0.075 Uiso 1 1 calc R
H13B H 1.1387 0.9551 0.8485 0.075 Uiso 1 1 calc R
H13C H 1.1504 0.9520 0.9249 0.075 Uiso 1 1 calc R
N1 N 0.6856(3) 0.1644(6) 0.85647(12) 0.0325(9) Uani 1 1 d .
H1 H 0.6569 0.1115 0.8165 0.039 Uiso 1 1 calc R
N2 N 0.3884(3) -0.4263(7) 0.79478(12) 0.0381(9) Uani 1 1 d .
O1 O 0.6618(2) 0.0919(5) 0.95957(10) 0.0461(9) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.027(2) 0.029(2) 0.0275(19) -0.0026(18) 0.0067(17) 0.0011(19)
C2 0.047(3) 0.042(3) 0.031(2) -0.006(2) 0.010(2) -0.005(2)
C3 0.059(3) 0.051(3) 0.031(2) 0.001(2) 0.014(2) -0.011(3)
C4 0.034(3) 0.039(3) 0.045(2) 0.002(2) 0.012(2) 0.001(2)
C5 0.037(3) 0.039(3) 0.040(2) 0.001(2) 0.0135(18) -0.004(2)
C6 0.042(3) 0.033(3) 0.029(2) 0.002(2) 0.0090(19) 0.005(2)
C7 0.026(2) 0.031(2) 0.041(2) 0.001(2) 0.0085(18) 0.003(2)
C8 0.044(3) 0.041(3) 0.030(2) -0.0023(19) 0.0074(19) -0.003(2)
C9 0.042(3) 0.039(3) 0.038(2) -0.001(2) 0.002(2) -0.006(2)
C10 0.039(3) 0.027(2) 0.041(2) 0.003(2) 0.001(2) 0.002(2)
C11 0.043(3) 0.040(3) 0.048(2) 0.005(2) 0.014(2) -0.006(2)
C12 0.039(3) 0.042(3) 0.037(2) -0.002(2) 0.0079(19) -0.005(2)
C13 0.042(3) 0.044(3) 0.063(3) 0.003(2) 0.008(2) -0.004(2)
N1 0.036(2) 0.031(2) 0.0284(16) 0.0028(15) 0.0029(15) -0.0028(17)
N2 0.036(2) 0.041(2) 0.0382(18) 0.0005(17) 0.0097(16) -0.0042(19)
O1 0.054(2) 0.0544(19) 0.0309(14) -0.0067(14) 0.0104(12) -0.0119(16)
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
C2 C1 C5 116.9(4)
C2 C1 C6 118.8(3)
C5 C1 C6 124.2(3)
C1 C2 C3 120.2(3)
C2 C3 C4 118.8(4)
N2 C4 C3 123.0(4)
N2 C5 C1 124.3(3)
O1 C6 N1 123.2(4)
O1 C6 C1 119.4(3)
N1 C6 C1 117.3(3)
C8 C7 C12 117.9(4)
C8 C7 N1 124.2(3)
C12 C7 N1 118.0(3)
C9 C8 C7 119.6(4)
C10 C9 C8 123.0(4)
C9 C10 C11 116.9(4)
C9 C10 C13 121.1(3)
C11 C10 C13 122.0(4)
C12 C11 C10 121.3(4)
C11 C12 C7 121.3(4)
C6 N1 C7 127.7(3)
C4 N2 C5 116.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.376(5)
C1 C5 1.391(4)
C1 C6 1.494(5)
C2 C3 1.378(5)
C3 C4 1.379(4)
C4 N2 1.342(4)
C5 N2 1.347(4)
C6 O1 1.228(3)
C6 N1 1.355(4)
C7 C8 1.396(4)
C7 C12 1.396(5)
C7 N1 1.414(4)
C8 C9 1.387(5)
C9 C10 1.377(5)
C10 C11 1.391(4)
C10 C13 1.509(5)
C11 C12 1.379(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 4428558
