#------------------------------------------------------------------------------
#$Date: 2016-03-19 08:28:22 +0100 (Sat 19 de Mar de 2016) $
#$Revision: 178362 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224646.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_7224646
loop_
_publ_author_name
'Yang, Jinlai'
'Rui, Jian'
'Xu, Xu'
'Yang, Yiqin'
'Su, Jun'
'Xu, Haijun'
'Wang, Yunyun'
'Sun, Nan'
'Wang, Shifa'
_publ_section_title
;
 Fluorescence staining of salicylaldehyde azine and applications in the
 determination of potassium tert-butoxide
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01035K
_journal_year                    2016
_chemical_formula_moiety         'C14 H12 N2 O2'
_chemical_formula_sum            'C14 H12 N2 O2'
_chemical_formula_weight         240.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-10 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.892(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5168(8)
_cell_length_b                   6.3070(6)
_cell_length_c                   11.8129(11)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.61
_cell_volume                     603.85(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE photon'
_diffrn_measurement_method       'phi and omega 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4585
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.040(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0416
_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)+(0.0601P)²+0.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                1118
_reflns_number_total             1377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra01035k2.cif
_cod_data_source_block           xhj
_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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7224646
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N1 N 0.50287(12) 0.08470(15) 0.03868(8) 0.0373(3) Uani 1 1 d .
C7 C 0.38081(14) 0.21215(19) 0.00224(9) 0.0359(3) Uani 1 1 d .
H7A H 0.3000 0.1855 -0.0697 0.043 Uiso 1 1 calc R
C1 C 0.36622(14) 0.39708(18) 0.07088(9) 0.0351(3) Uani 1 1 d .
C6 C 0.48648(16) 0.4474(2) 0.17892(11) 0.0418(3) Uani 1 1 d .
C2 C 0.23107(16) 0.5320(2) 0.02919(12) 0.0455(4) Uani 1 1 d .
H2A H 0.1507 0.5009 -0.0423 0.055 Uiso 1 1 calc R
C4 C 0.33451(19) 0.7583(2) 0.19684(13) 0.0536(4) Uani 1 1 d .
H4A H 0.3241 0.8795 0.2388 0.064 Uiso 1 1 calc R
C5 C 0.46892(18) 0.6298(2) 0.23991(12) 0.0520(4) Uani 1 1 d .
H5A H 0.5493 0.6647 0.3107 0.062 Uiso 1 1 calc R
C3 C 0.21405(18) 0.7101(2) 0.09160(14) 0.0539(4) Uani 1 1 d .
H3A H 0.1222 0.7972 0.0632 0.065 Uiso 1 1 calc R
O1 O 0.61984(13) 0.3245(2) 0.22536(9) 0.0650(4) Uani 1 1 d .
H1A H 0.613(3) 0.215(4) 0.176(2) 0.098(7) Uiso 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
N1 0.0435(6) 0.0364(5) 0.0300(5) -0.0043(4) 0.0082(4) -0.0021(4)
C7 0.0378(6) 0.0383(6) 0.0285(5) -0.0005(4) 0.0058(4) -0.0054(5)
C1 0.0377(6) 0.0361(6) 0.0328(6) -0.0002(4) 0.0127(5) -0.0044(5)
C6 0.0421(7) 0.0477(7) 0.0351(6) -0.0056(5) 0.0113(5) -0.0016(5)
C2 0.0447(7) 0.0451(8) 0.0456(7) 0.0038(5) 0.0120(6) 0.0020(5)
C4 0.0707(10) 0.0420(8) 0.0600(8) -0.0100(6) 0.0377(8) -0.0054(7)
C5 0.0578(8) 0.0555(8) 0.0438(7) -0.0157(6) 0.0171(6) -0.0091(7)
C3 0.0569(9) 0.0454(8) 0.0653(9) 0.0058(6) 0.0273(7) 0.0094(6)
O1 0.0560(6) 0.0770(8) 0.0452(6) -0.0221(5) -0.0089(5) 0.0178(5)
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
C7 N1 N1 113.51(11) 3_655
N1 C7 C1 121.23(10) .
N1 C7 H7A 119.4 .
C1 C7 H7A 119.4 .
C2 C1 C6 118.37(11) .
C2 C1 C7 119.84(11) .
C6 C1 C7 121.78(11) .
O1 C6 C5 118.54(12) .
O1 C6 C1 121.89(11) .
C5 C6 C1 119.57(12) .
C3 C2 C1 121.37(13) .
C3 C2 H2A 119.3 .
C1 C2 H2A 119.3 .
C5 C4 C3 120.66(13) .
C5 C4 H4A 119.7 .
C3 C4 H4A 119.7 .
C4 C5 C6 120.61(13) .
C4 C5 H5A 119.7 .
C6 C5 H5A 119.7 .
C2 C3 C4 119.41(13) .
C2 C3 H3A 120.3 .
C4 C3 H3A 120.3 .
C6 O1 H1A 107.5(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.2795(15) .
N1 N1 1.3970(18) 3_655
C7 C1 1.4475(16) .
C7 H7A 0.9300 .
C1 C2 1.3938(17) .
C1 C6 1.4056(17) .
C6 O1 1.3452(16) .
C6 C5 1.3892(18) .
C2 C3 1.3755(19) .
C2 H2A 0.9300 .
C4 C5 1.367(2) .
C4 C3 1.381(2) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C3 H3A 0.9300 .
O1 H1A 0.89(2) .
