#------------------------------------------------------------------------------
#$Date: 2022-05-26 01:13:24 +0300 (Thu, 26 May 2022) $
#$Revision: 275644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567015.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_1567015
loop_
_publ_author_name
'Zhou, Bo'
'Yan, Dongpeng'
_publ_section_title
;
 Color-tunable persistent luminescence in 1D zinc--organic halide
 microcrystals for single-component white light and temperature-gating
 optical waveguides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01947G
_journal_year                    2022
_chemical_formula_moiety         'C12 H10 Br2 N6 Zn'
_chemical_formula_sum            'C12 H10 Br2 N6 Zn'
_chemical_formula_weight         463.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28rr0t
_audit_creation_date             2021-09-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-09-07 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8171(3)
_cell_length_b                   14.4787(4)
_cell_length_c                   13.5772(4)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.3620
_cell_measurement_theta_min      4.5010
_cell_volume                     1532.46(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -5.00   1.00    1.00    --  -41.49 125.00 120.00   87
  2  ω   -112.00 -23.00   1.00    1.00    --  -41.49 -37.00 -30.00   89
  3  ω      3.00  30.00   1.00    1.00    --   41.49 -99.00-120.00   27
  4  ω     34.00 137.00   1.00    1.00    --  104.69 -77.00 120.00  103
  5  ω     80.00 173.00   1.00    1.00    --  104.69  45.00 -90.00   93
  6  ω     22.00  96.00   1.00    1.00    --  104.69 -94.00  60.00   74
  7  ω     99.00 125.00   1.00    1.00    --  104.69 125.00 -30.00   26
  8  ω    109.00 163.00   1.00    1.00    --  104.69  91.00 107.00   54
  9  ω     58.00 100.00   1.00    1.00    --  104.69-125.00  30.00   42
 10  ω    105.00 168.00   1.00    1.00    --  104.69 125.00  60.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1396773000
_diffrn_orient_matrix_UB_12      0.0621284000
_diffrn_orient_matrix_UB_13      0.0514601000
_diffrn_orient_matrix_UB_21      -0.1355088000
_diffrn_orient_matrix_UB_22      0.0749491000
_diffrn_orient_matrix_UB_23      0.0150066000
_diffrn_orient_matrix_UB_31      -0.0345359000
_diffrn_orient_matrix_UB_32      -0.0429951000
_diffrn_orient_matrix_UB_33      0.1003262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.021
_diffrn_reflns_theta_min         4.471
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+1.0663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2787
_reflns_number_total             2936
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01947g2.cif
_cod_data_source_block           20191213c
_cod_database_code               1567015
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         ZnBrCHON
_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_max   0.851
_shelx_estimated_absorpt_t_min   0.489
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4A), C5(H5), C10(H10), C2(H2), C3(H3A), C7(H7), C9(H9), C8(H8)
;
_olex2_date_sample_data_collection 2019-12-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_oxdiff_exptl_absorpt_empirical_full_min 0.847
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.96796(3) 0.53835(2) 0.77070(2) 0.01371(7) Uani 1 1 d . . . . .
Br2 Br 0.46496(3) 0.48902(2) 0.72128(2) 0.01508(7) Uani 1 1 d . . . . .
Zn03 Zn 0.74901(4) 0.42931(2) 0.72589(2) 0.01174(8) Uani 1 1 d . . . . .
N6 N 0.7776(2) 0.31947(13) 0.81624(14) 0.0130(4) Uani 1 1 d . . . . .
N1 N 0.7896(2) 0.38123(14) 0.58858(14) 0.0126(4) Uani 1 1 d . . . . .
N4 N 0.8631(3) 0.18371(15) 0.85483(15) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.8664(3) 0.44111(14) 0.53459(15) 0.0143(4) Uani 1 1 d . . . . .
N3 N 0.8806(3) 0.40325(15) 0.44624(15) 0.0132(4) Uani 1 1 d . . . . .
N5 N 0.8545(2) 0.24610(14) 0.78314(15) 0.0150(4) Uani 1 1 d . . . . .
C00A C 0.8130(3) 0.31725(16) 0.44098(16) 0.0125(4) Uani 1 1 d . . . . .
C11 C 0.7361(3) 0.30386(17) 0.91148(16) 0.0132(5) Uani 1 1 d . . . . .
C6 C 0.7904(3) 0.21427(17) 0.93663(17) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.7528(3) 0.30246(16) 0.53423(16) 0.0117(4) Uani 1 1 d . . . . .
C4 C 0.7236(3) 0.16856(17) 0.38945(18) 0.0171(5) Uani 1 1 d . . . . .
H4A H 0.711780 0.122080 0.342167 0.020 Uiso 1 1 calc R U . . .
C5 C 0.8007(3) 0.24968(17) 0.36592(17) 0.0159(5) Uani 1 1 d . . . . .
H5 H 0.842363 0.259623 0.304383 0.019 Uiso 1 1 calc R U . . .
C10 C 0.6585(3) 0.36020(19) 0.97903(18) 0.0196(5) Uani 1 1 d . . . . .
H10 H 0.623634 0.420155 0.963267 0.024 Uiso 1 1 calc R U . . .
C2 C 0.6745(3) 0.21855(17) 0.55706(17) 0.0148(5) Uani 1 1 d . . . . .
H2 H 0.633844 0.207893 0.618723 0.018 Uiso 1 1 calc R U . . .
C3 C 0.6610(3) 0.15293(17) 0.48357(19) 0.0174(5) Uani 1 1 d . . . . .
H3A H 0.609343 0.096661 0.495916 0.021 Uiso 1 1 calc R U . . .
C7 C 0.7670(3) 0.17492(19) 1.02941(18) 0.0206(5) Uani 1 1 d . . . . .
H7 H 0.802355 0.115189 1.045826 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6363(3) 0.3220(2) 1.07018(19) 0.0251(6) Uani 1 1 d . . . . .
H9 H 0.585746 0.357203 1.117413 0.030 Uiso 1 1 calc R U . . .
C8 C 0.6886(3) 0.2306(2) 1.09373(19) 0.0258(6) Uani 1 1 d . . . . .
H8 H 0.668787 0.207425 1.155733 0.031 Uiso 1 1 calc R U . . .
H3 H 0.926(4) 0.431(2) 0.408(2) 0.015(8) Uiso 1 1 d . . . . .
H4 H 0.904(4) 0.135(2) 0.843(2) 0.020(8) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
_geom_angle_publ_flag
Br1 Zn03 Br2 114.755(15) . . ?
N6 Zn03 Br1 108.91(6) . . ?
N6 Zn03 Br2 111.40(6) . . ?
N6 Zn03 N1 105.68(8) . . ?
N1 Zn03 Br1 107.67(6) . . ?
N1 Zn03 Br2 107.96(5) . . ?
N5 N6 Zn03 117.59(15) . . ?
N5 N6 C11 109.51(19) . . ?
C11 N6 Zn03 132.87(16) . . ?
N2 N1 Zn03 113.27(15) . . ?
N2 N1 C1 109.55(18) . . ?
C1 N1 Zn03 137.13(15) . . ?
N5 N4 C6 112.1(2) . . ?
N5 N4 H4 118(2) . . ?
C6 N4 H4 130(2) . . ?
N1 N2 N3 107.70(19) . . ?
N2 N3 C00A 111.6(2) . . ?
N2 N3 H3 118(2) . . ?
C00A N3 H3 131(2) . . ?
N6 N5 N4 107.40(19) . . ?
N3 C00A C1 104.4(2) . . ?
N3 C00A C5 133.0(2) . . ?
C1 C00A C5 122.5(2) . . ?
N6 C11 C6 107.1(2) . . ?
N6 C11 C10 131.7(2) . . ?
C6 C11 C10 121.3(2) . . ?
N4 C6 C11 103.9(2) . . ?
N4 C6 C7 133.6(2) . . ?
C11 C6 C7 122.5(2) . . ?
N1 C1 C00A 106.7(2) . . ?
N1 C1 C2 132.4(2) . . ?
C00A C1 C2 120.9(2) . . ?
C5 C4 H4A 118.9 . . ?
C5 C4 C3 122.3(2) . . ?
C3 C4 H4A 118.9 . . ?
C00A C5 H5 122.1 . . ?
C4 C5 C00A 115.7(2) . . ?
C4 C5 H5 122.1 . . ?
C11 C10 H10 121.8 . . ?
C9 C10 C11 116.4(2) . . ?
C9 C10 H10 121.8 . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.6(2) . . ?
C3 C2 H2 121.7 . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3A 119.0 . . ?
C6 C7 H7 122.4 . . ?
C8 C7 C6 115.3(2) . . ?
C8 C7 H7 122.4 . . ?
C10 C9 H9 119.2 . . ?
C10 C9 C8 121.7(3) . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 122.9(2) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn03 2.3744(4) . ?
Br2 Zn03 2.3793(4) . ?
Zn03 N6 2.011(2) . ?
Zn03 N1 2.0367(19) . ?
N6 N5 1.316(3) . ?
N6 C11 1.375(3) . ?
N1 N2 1.310(3) . ?
N1 C1 1.377(3) . ?
N4 N5 1.326(3) . ?
N4 C6 1.359(3) . ?
N4 H4 0.80(3) . ?
N2 N3 1.331(3) . ?
N3 C00A 1.352(3) . ?
N3 H3 0.77(3) . ?
C00A C1 1.400(3) . ?
C00A C5 1.411(3) . ?
C11 C6 1.399(3) . ?
C11 C10 1.399(3) . ?
C6 C7 1.407(3) . ?
C1 C2 1.405(3) . ?
C4 H4A 0.9300 . ?
C4 C5 1.369(4) . ?
C4 C3 1.420(4) . ?
C5 H5 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.378(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(3) . ?
C3 H3A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.367(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.414(4) . ?
C8 H8 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn03 N6 N5 N4 178.48(14) . . . . ?
Zn03 N6 C11 C6 -178.81(16) . . . . ?
Zn03 N6 C11 C10 0.0(4) . . . . ?
Zn03 N1 N2 N3 -177.97(14) . . . . ?
Zn03 N1 C1 C00A 177.38(17) . . . . ?
Zn03 N1 C1 C2 -3.6(4) . . . . ?
N6 C11 C6 N4 1.1(2) . . . . ?
N6 C11 C6 C7 -179.5(2) . . . . ?
N6 C11 C10 C9 -179.7(2) . . . . ?
N1 N2 N3 C00A -0.1(3) . . . . ?
N1 C1 C2 C3 -178.9(2) . . . . ?
N4 C6 C7 C8 178.7(3) . . . . ?
N2 N1 C1 C00A 0.1(2) . . . . ?
N2 N1 C1 C2 179.1(2) . . . . ?
N2 N3 C00A C1 0.2(3) . . . . ?
N2 N3 C00A C5 -178.3(2) . . . . ?
N3 C00A C1 N1 -0.2(2) . . . . ?
N3 C00A C1 C2 -179.3(2) . . . . ?
N3 C00A C5 C4 179.1(2) . . . . ?
N5 N6 C11 C6 -0.7(3) . . . . ?
N5 N6 C11 C10 178.1(2) . . . . ?
N5 N4 C6 C11 -1.1(3) . . . . ?
N5 N4 C6 C7 179.6(2) . . . . ?
C00A C1 C2 C3 0.0(3) . . . . ?
C11 N6 N5 N4 0.1(2) . . . . ?
C11 C6 C7 C8 -0.5(3) . . . . ?
C11 C10 C9 C8 -0.3(4) . . . . ?
C6 N4 N5 N6 0.7(3) . . . . ?
C6 C11 C10 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 -0.9(4) . . . . ?
C1 N1 N2 N3 0.0(2) . . . . ?
C1 C00A C5 C4 0.9(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C5 C00A C1 N1 178.5(2) . . . . ?
C5 C00A C1 C2 -0.7(3) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C10 C11 C6 N4 -177.9(2) . . . . ?
C10 C11 C6 C7 1.5(4) . . . . ?
C10 C9 C8 C7 1.4(4) . . . . ?
C3 C4 C5 C00A -0.5(3) . . . . ?
