#------------------------------------------------------------------------------
#$Date: 2017-07-22 07:07:55 +0300 (Sat, 22 Jul 2017) $
#$Revision: 198912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/65/1546586.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_1546586
loop_
_publ_author_name
'Kuwar, Anil'
'Torawane, Pritam D.'
'Keshav, Karunesh'
'Kumawat, Mukesh Kumar'
'Srivastava, Rohit'
'thangaraj, anand'
'Sahoo, Suban K.'
'Borse, Amulrao Uttamrao'
_publ_section_title
;
 A novel terephthalaldehyde based turn-on fluorescent chemosensor for Cu2+
 and its application in living cells imaging
;
_journal_name_full               'Photochem. Photobiol. Sci.'
_journal_paper_doi               10.1039/C7PP00182G
_journal_year                    2017
_chemical_formula_moiety         'C20 H16 N4 O2'
_chemical_formula_sum            'C20 H16 N4 O2'
_chemical_formula_weight         344.372
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-12-23 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.525(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   8.473(5)
_cell_length_b                   5.922(5)
_cell_length_c                   15.324(5)
_cell_measurement_reflns_used    4646
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.915
_cell_measurement_theta_min      0.881
_cell_volume                     768.6(8)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4635
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        72.83
_diffrn_reflns_theta_max         72.83
_diffrn_reflns_theta_min         5.22
_exptl_absorpt_coefficient_mu    0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.915
_exptl_transmission_factor_min   0.881
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.5513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.2223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1253
_reflns_number_total             1492
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7pp00182g2.cif
_cod_data_source_block           Kuwar
_cod_database_code               1546586
_shelx_shelxl_version_number     2016/4
_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.
;
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
C1 C 0.5496(3) 0.0696(4) 0.63539(16) 0.0279(6) Uani 1 1 d . .
C6 C 0.6492(3) 0.2557(4) 0.62273(16) 0.0302(6) Uani 1 1 d . .
C5 C 0.7939(3) 0.2720(5) 0.66576(17) 0.0360(7) Uani 1 1 d . .
H5 H 0.858327 0.397062 0.657691 0.043 Uiso 1 1 calc R U
C10 C -0.0325(3) 0.1996(4) 0.45591(17) 0.0324(6) Uani 1 1 d . .
H10 H -0.054268 0.333542 0.426267 0.039 Uiso 1 1 calc R U
N2 N 0.4041(2) 0.0891(4) 0.58965(13) 0.0291(6) Uani 1 1 d . .
C9 C 0.1126(3) 0.1705(5) 0.49766(17) 0.0323(6) Uani 1 1 d . .
H9 H 0.187592 0.285019 0.495979 0.039 Uiso 1 1 calc R U
C11 C 0.2996(3) -0.0640(4) 0.58789(17) 0.0311(6) Uani 1 1 d . .
H11 H 0.319758 -0.200586 0.615998 0.037 Uiso 1 1 calc R U
C4 C 0.8416(3) 0.0987(5) 0.72122(18) 0.0398(7) Uani 1 1 d . .
H4 H 0.940129 0.105965 0.749256 0.048 Uiso 1 1 calc R U
O1 O 0.5999(2) 0.4211(3) 0.56714(14) 0.0424(6) Uani 1 1 d . .
H1 H 0.511316 0.390774 0.547687 0.064 Uiso 1 1 calc R U
C3 C 0.7447(3) -0.0852(5) 0.73553(19) 0.0384(7) Uani 1 1 d . .
H3 H 0.776868 -0.198118 0.774262 0.046 Uiso 1 1 calc R U
C8 C 0.1475(3) -0.0289(5) 0.54222(16) 0.0295(6) Uani 1 1 d . .
C2 C 0.6000(3) -0.1005(5) 0.69210(17) 0.0345(7) Uani 1 1 d . .
H2 H 0.535867 -0.225518 0.700883 0.041 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 0.0033 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_1
_geom_angle_site_symmetry_3
C2 C1 C6 118.7(2) . .
C2 C1 N2 128.4(2) . .
C6 C1 N2 112.8(2) . .
O1 C6 C5 120.3(2) . .
O1 C6 C1 118.5(2) . .
C5 C6 C1 121.2(2) . .
C6 C5 C4 118.8(3) . .
C9 C10 C8 120.7(3) . 3_556
C11 N2 C1 123.7(2) . .
C10 C9 C8 120.5(2) . .
N2 C11 C8 120.9(2) . .
C3 C4 C5 121.0(2) . .
C2 C3 C4 119.8(3) . .
C9 C8 C10 118.8(2) . 3_556
C9 C8 C11 121.8(2) . .
C10 C8 C11 119.3(2) 3_556 .
C3 C2 C1 120.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(4) .
C1 C6 1.405(4) .
C1 N2 1.407(3) .
C6 O1 1.357(3) .
C6 C5 1.380(4) .
C5 C4 1.386(4) .
C10 C9 1.382(4) .
C10 C8 1.405(4) 3_556
N2 C11 1.267(3) .
C9 C8 1.392(4) .
C11 C8 1.465(4) .
C4 C3 1.385(4) .
C3 C2 1.382(4) .
C8 C10 1.405(4) 3_556
