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_7711970
_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         'Br4 Zn, 2(C8 H12 N O)'
_chemical_formula_sum            'C16 H24 Br4 N2 O2 Zn'
_chemical_formula_weight         661.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.486(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.871(4)
_cell_length_b                   7.644(3)
_cell_length_c                   13.574(5)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    273.0
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.35
_cell_volume                     1126.9(7)
_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      273.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17354
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.875
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    8.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
;
 Flack x determined using 1252 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         5133
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0974
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3506
_reflns_number_total             5133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04014j2.cif
_cod_data_source_block           mo_gq_znbr_0m_a
_cod_depositor_comments
'Adding full bibliography for 7711970--7711972.cif.'
_cod_database_code               7711970
_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.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C14(H14), C16(H16), C6(H6), C7(H7), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), N9(H9D,H9E,H9F), C2(H2A,H2B,H2C), N1(H1C,H1D,H1E)
;
_shelx_res_checksum              69771
_shelx_hkl_checksum              73632
_olex2_submission_special_instructions 'No special instructions were received'