#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/05/7120543.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_7120543
loop_
_publ_author_name
'Saini, Anoop Kumar'
'Natarajan, Kaushik'
'Mobin, Shaikh M.'
_publ_section_title
;
 A new multitalented azine ligand: elastic bending,
 single-crystal-to-single-crystal transformation and a fluorescence
 turn--on Al(III) sensor
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04392A
_journal_year                    2017
_chemical_formula_sum            'C14 H10 Br2 N2'
_chemical_formula_weight         366.06
_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-2014/7
_audit_update_record
;
2017-07-31 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.434(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8997(4)
_cell_length_b                   7.1770(5)
_cell_length_c                   24.082(3)
_cell_measurement_reflns_used    356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3780
_cell_measurement_theta_min      4.4000
_cell_volume                     673.99(12)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            4630
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.906
_diffrn_reflns_theta_min         3.305
_exptl_absorpt_coefficient_mu    5.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.699
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         4630
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.1250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3152
_refine_ls_wR_factor_ref         0.3734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2696
_reflns_number_total             4630
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04392a7.cif
_cod_data_source_block           L2
_cod_database_code               7120543
_shelx_shelxl_version_number     2014/7
_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_min   0.339
_shelx_estimated_absorpt_t_max   0.614
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
Br1 Br 0.9138(4) 0.1774(2) 0.31299(9) 0.0877(10) Uani 1 1 d . U
N1 N 0.559(2) 0.9120(12) 0.4896(4) 0.039(2) Uani 1 1 d . U
C1 C 0.489(2) 0.8898(13) 0.4389(5) 0.035(2) Uani 1 1 d . U
H1 H 0.3719 0.9829 0.4197 0.042 Uiso 1 1 calc R U
C2 C 0.590(2) 0.7190(12) 0.4096(4) 0.0277(19) Uani 1 1 d . U
C3 C 0.740(2) 0.5680(14) 0.4372(4) 0.032(2) Uani 1 1 d . U
H3 H 0.7780 0.5741 0.4753 0.038 Uiso 1 1 calc R U
C4 C 0.833(2) 0.4087(13) 0.4082(4) 0.031(2) Uani 1 1 d . U
H4 H 0.9321 0.3079 0.4265 0.037 Uiso 1 1 calc R U
C5 C 0.776(2) 0.4031(14) 0.3532(4) 0.032(2) Uani 1 1 d . U
C6 C 0.623(2) 0.5519(14) 0.3235(4) 0.036(2) Uani 1 1 d . U
H6 H 0.5905 0.5450 0.2852 0.043 Uiso 1 1 calc R U
C7 C 0.526(2) 0.7045(14) 0.3523(4) 0.034(2) Uani 1 1 d . U
H7 H 0.4139 0.8012 0.3339 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'
Br Br -0.2901 2.4595 '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
C1 N1 N1 112.3(11) 3_676
N1 C1 C2 120.9(9) .
N1 C1 H1 119.5 .
C2 C1 H1 119.5 .
C3 C2 C7 118.8(9) .
C3 C2 C1 122.1(10) .
C7 C2 C1 119.1(9) .
C4 C3 C2 120.5(10) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C5 C4 C3 118.7(9) .
C5 C4 H4 120.7 .
C3 C4 H4 120.7 .
C4 C5 C6 122.8(9) .
C4 C5 Br1 117.9(7) .
C6 C5 Br1 119.3(8) .
C7 C6 C5 118.1(10) .
C7 C6 H6 121.0 .
C5 C6 H6 121.0 .
C6 C7 C2 121.0(10) .
C6 C7 H7 119.5 .
C2 C7 H7 119.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C5 1.963(9) .
N1 C1 1.261(14) .
N1 N1 1.435(16) 3_676
C1 C2 1.470(13) .
C1 H1 0.9300 .
C2 C3 1.398(13) .
C2 C7 1.403(15) .
C3 C4 1.389(13) .
C3 H3 0.9300 .
C4 C5 1.341(15) .
C4 H4 0.9300 .
C5 C6 1.415(15) .
C6 C7 1.353(14) .
C6 H6 0.9300 .
C7 H7 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6894308
