Ligand substitution in organic-inorganic hybrid zinc iodides for second-harmonic generation.
Cheng, Juan; Yi, Gangji; Long, Ying; Zhong, Qinglan; Zou, Guohong; Luan, Lindong; Lin, Zhien; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10351–10357; doi:10.1039/d5dt01058f

data_7718827
_publ_section_title
;
 Ligand substitution in organic-inorganic hybrid zinc iodides for
 second-harmonic generation.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10351
_journal_page_last               10357
_journal_paper_doi               10.1039/d5dt01058f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C9 H12 I N6 Zn, I'
_chemical_formula_sum            'C9 H12 I2 N6 Zn'
_chemical_formula_weight         523.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-24 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                78.004(2)
_cell_angle_beta                 84.540(2)
_cell_angle_gamma                70.980(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4368(5)
_cell_length_b                   12.6632(7)
_cell_length_c                   15.0847(8)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.39
_cell_volume                     1666.26(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      283
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            59369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         2.002
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1206 before and 0.0656 after correction. The Ratio of minimum to maximum transmission is 0.8309. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.069
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         7644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0326
_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/[\s^2^(Fo^2^)+(0.0130P)^2^+2.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5327
_reflns_number_total             7644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01058f2.cif
_cod_data_source_block           mo_cj5_139_3_0m_a
_cod_depositor_comments
'Adding full bibliography for 7718825--7718828.cif.'
_cod_database_code               7718827
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.717
_shelx_estimated_absorpt_t_min   0.475
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N10) = Uanis(C14)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C1(H1), C2(H2A), C3(H3), C4(H4A), C5(H5), C6(H6A), C7(H7), C8(H8),
 C9(H9), N10(H10), N12(H12), C10(H10A), C11(H11), C12(H12A), C13(H13), C14(H14),
  C15(H15), C16(H16), C17(H17), C18(H18)
;
_shelx_res_checksum              82068
_shelx_hkl_checksum              85530
_olex2_submission_special_instructions 'No special instructions were received'