Halogen engineering of organic-inorganic hybrid perovskites displaying nonlinear optical, fluorescence properties and phase transition.
Teri, Gele; Jia, Qiang-Qiang; Ni, Hao-Fei; Wang, Jun-Qin; Fu, Da-Wei; Guo, Qiang; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1074–1081; doi:10.1039/d2dt04014j

data_7711971
_publ_section_title
;
 Halogen engineering of organic-inorganic hybrid perovskites displaying
 nonlinear optical, fluorescence properties and phase transition.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1074
_journal_page_last               1081
_journal_paper_doi               10.1039/d2dt04014j
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'I4 Zn, 2(C8 H12 N O)'
_chemical_formula_sum            'C16 H24 I4 N2 O2 Zn'
_chemical_formula_weight         849.34
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-11 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.453(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.330(4)
_cell_length_b                   8.298(3)
_cell_length_c                   27.754(9)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    363.00
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.32
_cell_volume                     2609.2(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      363.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46389
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    5.685
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1490 before and 0.0844 after correction.
The Ratio of minimum to maximum transmission is 0.8386.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_refine_diff_density_max         0.880
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0449
_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/[\s^2^(Fo^2^)+4.2601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3011
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04014j2.cif
_cod_data_source_block           mo_gq_2022_1_363k_0m_a
_cod_depositor_comments
'Adding full bibliography for 7711970--7711972.cif.'
_cod_original_cell_volume        2609.2(15)
_cod_database_code               7711971
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10B \\sim C11-C10A \\sim N2A-C10A \\sim N2B-C10B \\sim N1B-C1B \\sim
N1A-C1A \\sim C2-C1B \\sim C2-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1B \\sim C1B \\sim C2 \\sim C7 \\sim C3 \\sim C1A \\sim C6 \\sim C4 \\sim N1A
\\sim C5 \\sim O2 \\sim C9: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C15 \\sim C11 \\sim C16 \\sim C12 \\sim C10B \\sim C10A \\sim C13 \\sim N2B
\\sim N2A \\sim C14 \\sim O3 \\sim C17: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C10B)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=Sof(C10A)=Sof(H10C)=Sof(H10D)=FVAR(1)
 Sof(N1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1B)=Sof(H1BD)=Sof(H1BE)=1-FVAR(2)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(N1A)=Sof(H1AC)=Sof(H1AD)=Sof(H1AE)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1B(H1BD,H1BE), C10B(H10A,H10B), C10A(H10C,H10D), C1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C7(H7), C15(H15), C6(H6), C4(H4), C3(H3), C13(H13), C12(H12)
5.c Idealised Me refined as rotating group:
 N1B(H1BA,H1BB,H1BC), N2B(H2BA,H2BB,H2BC), C9(H9A,H9B,H9C), C17(H17A,H17B,
 H17C), N2A(H2AA,H2AB,H2AC), N1A(H1AC,H1AD,H1AE)
;
_shelx_res_checksum              11451
_shelx_hkl_checksum              36463
_olex2_submission_special_instructions 'No special instructions were received'