#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:46:04 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306358 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/18/7251850.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_7251850
loop_
_publ_author_name
'Zhang, Cheng-Fang'
'Zhong, Wen-He'
'Ma, Peng-Cheng'
'Zhao, Jia-Jia'
'Cheng, Ting'
'Chen, Li-Zhuang'
_publ_section_title
;
 Halogen-modulated zinc-based 0D hybrids for high-efficiency blue light
 emission
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2845
_journal_page_last               2850
_journal_paper_doi               10.1039/D6CE00125D
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C14 H14 I2 N2 O4 Zn'
_chemical_formula_sum            'C14 H14 I2 N2 O4 Zn'
_chemical_formula_weight         593.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-14 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.0400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3146(4)
_cell_length_b                   4.89220(10)
_cell_length_c                   19.1901(4)
_cell_measurement_reflns_used    1998
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.948
_cell_measurement_theta_min      2.659
_cell_volume                     1822.08(7)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_min         2.659
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    4.755
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0268P)²+3.4616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1777
_reflns_number_total             2127
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00125d2.cif
_cod_data_source_block           1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7251848--7251850.cif.'
_cod_original_cell_volume        1822.08(6)
_cod_database_code               7251850
_shelx_shelxl_version_number     2019/3
_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   0.623
_shelx_estimated_absorpt_t_min   0.577
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
I1 I 0.56089(2) 0.19948(6) 0.89160(2) 0.03343(9) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 0.48155(13) 0.750000 0.02852(15) Uani 1 2 d S T P . .
O1 O 0.57598(15) 0.7125(7) 0.7579(2) 0.0470(7) Uani 1 1 d . . . . .
H1 H 0.558289 0.774946 0.708958 0.071 Uiso 1 1 calc R U . . .
O2 O 0.56120(14) 0.6877(5) 0.60271(17) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.57617(17) 0.2598(6) 0.5748(2) 0.0349(8) Uani 1 1 d . . . . .
H1A H 0.548044 0.286038 0.519397 0.042 Uiso 1 1 calc R U . . .
H1B H 0.596016 0.103804 0.594906 0.042 Uiso 1 1 calc R U . . .
C1 C 0.63590(16) 0.5525(8) 0.7849(2) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.68795(18) 0.5269(9) 0.8737(2) 0.0399(10) Uani 1 1 d . . . . .
H2 H 0.684886 0.620646 0.913443 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7441(2) 0.3633(11) 0.9033(3) 0.0521(12) Uani 1 1 d . . . . .
H3 H 0.779596 0.352253 0.962871 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7483(2) 0.2154(10) 0.8453(3) 0.0514(12) Uani 1 1 d . . . . .
H4 H 0.785554 0.100207 0.865584 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6966(2) 0.2403(8) 0.7571(3) 0.0388(10) Uani 1 1 d . . . . .
H5 H 0.699539 0.141408 0.718006 0.047 Uiso 1 1 calc R U . . .
C6 C 0.64016(17) 0.4106(7) 0.7251(2) 0.0273(7) Uani 1 1 d . . . . .
C7 C 0.58891(18) 0.4594(7) 0.6293(2) 0.0277(8) Uani 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 0.0033 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'
I I -0.4742 1.8119 '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'
Zn Zn 0.2839 1.4301 '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
I1 Zn1 I1 115.20(3) 2_656 . ?
O1 Zn1 I1 106.67(9) . 2_656 ?
O1 Zn1 I1 106.67(9) 2_656 . ?
O1 Zn1 I1 106.97(9) 2_656 2_656 ?
O1 Zn1 I1 106.97(8) . . ?
O1 Zn1 O1 114.62(17) 2_656 . ?
Zn1 O1 H1 106.7 . . ?
C1 O1 Zn1 112.8(2) . . ?
C1 O1 H1 109.5 . . ?
H1A N1 H1B 120.0 . . ?
C7 N1 H1A 120.0 . . ?
C7 N1 H1B 120.0 . . ?
C2 C1 O1 117.8(3) . . ?
C2 C1 C6 120.0(3) . . ?
C6 C1 O1 122.0(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 120.8(3) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C7 120.5(3) . . ?
O2 C7 N1 121.8(3) . . ?
O2 C7 C6 119.5(3) . . ?
N1 C7 C6 118.6(3) . . ?
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
I1 Zn1 2.5756(4) . ?
Zn1 O1 2.092(3) . ?
Zn1 O1 2.092(3) 2_656 ?
O1 H1 0.8200 . ?
O1 C1 1.447(4) . ?
O2 C7 1.244(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C7 1.323(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.398(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(5) . ?
C6 C7 1.494(5) . ?
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
Zn1 O1 C1 C2 -88.0(4) . . . . ?
Zn1 O1 C1 C6 87.5(4) . . . . ?
O1 C1 C2 C3 176.0(4) . . . . ?
O1 C1 C6 C5 -173.9(3) . . . . ?
O1 C1 C6 C7 11.6(5) . . . . ?
C1 C2 C3 C4 -2.2(7) . . . . ?
C1 C6 C7 O2 29.4(5) . . . . ?
C1 C6 C7 N1 -153.0(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
C2 C1 C6 C7 -173.0(3) . . . . ?
C2 C3 C4 C5 2.2(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C4 C5 C6 C1 -1.5(6) . . . . ?
C4 C5 C6 C7 173.0(4) . . . . ?
C5 C6 C7 O2 -145.0(4) . . . . ?
C5 C6 C7 N1 32.7(5) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
