Reversible luminescent humidity chromism of organic-inorganic hybrid PEA<sub>2</sub>MnBr<sub>4</sub> single crystals.
Gao, Wanru; Leng, Meiying; Hu, Zhixiang; Li, Junze; Li, Dehui; Liu, Huan; Gao, Liang; Niu, Guangda; Tang, Jiang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5662–5668; doi:10.1039/d0dt00514b

data_7703877
_publ_section_title
;
 Reversible luminescent humidity chromism of organic-inorganic hybrid
 PEA<sub>2</sub>MnBr<sub>4</sub> single crystals.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5662
_journal_page_last               5668
_journal_paper_doi               10.1039/d0dt00514b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'Br4 Mn, C8 H12 N, C8 H10 N'
_chemical_formula_sum            'C16 H22 Br4 Mn N2'
_chemical_formula_weight         616.92
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2019-07-11
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-02-04 deposited with the CCDC.	2020-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.291(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7863(1)
_cell_length_b                   25.6928(1)
_cell_length_c                   11.0626(1)
_cell_measurement_reflns_used    25927
_cell_measurement_temperature    273.00(10)
_cell_measurement_theta_max      73.3910
_cell_measurement_theta_min      3.4310
_cell_volume                     2212.53(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      273.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     20.00  83.00   0.50    0.50    --    0.00  57.00 -90.00  126
  2  \w    -12.00  14.00   0.50    0.50    --    0.00 -57.00 -30.00   52
  3  \w    -17.00  88.00   0.50    0.50    --    0.00  38.00-150.00  210
  4  \w     46.00  84.00   0.50    0.50    --    0.00  38.00 -30.00   76
  5  \w      4.00  30.00   0.50    0.50    --    0.00  38.00   0.00   52
  6  \w    -22.00  10.00   0.50    0.50    --    0.00  57.00 -90.00   64
  7  \w    -87.00 -37.00   0.50    0.50    --    0.00 -57.00 -30.00  100
  8  \w    -28.00  31.00   0.50    0.50    --    0.00 -82.00-150.00  118
  9  \w    -22.00  26.00   0.50    0.50    --    0.00  57.00  30.00   96
 10  \w    -11.00  37.00   0.50    0.50    --    0.00  38.00 -30.00   96
 11  \w     45.00  86.00   0.50    0.50    --    0.00  57.00  30.00   82
 12  \w     -6.00  31.00   0.50    0.50    --    0.00 -82.00 150.00   74
 13  \w     54.00  82.00   0.50    0.50    --    0.00  38.00   0.00   56
 14  \w     72.00 134.00   0.50    0.50    --   94.60  55.00  -9.01  124
 15  \w     70.00 183.00   0.50    0.50    --   94.60  65.00 -82.94  226
 16  \w    116.00 142.00   0.50    0.50    --   94.60  53.00 137.93   52
 17  \w    130.00 156.00   0.50    0.50    --   94.60  69.00 -56.87   52
 18  \w     68.00 119.00   0.50    0.50    --   94.60  69.00 -56.87  102
 19  \w     73.00  99.00   0.50    0.50    --   94.60  53.00 137.93   52
 20  \w     71.00 110.00   0.50    0.50    --   94.60  60.00 103.49   78
 21  \w     70.00  97.00   0.50    0.50    --   94.60  65.00 154.13   54
 22  \w     72.00 100.00   0.50    0.50    --   94.60  61.00  19.45   56
 23  \w    147.00 173.00   0.50    0.50    --   94.60  65.00 154.13   52
 24  \w     67.00  92.00   0.50    0.50    --   94.60  72.00  -8.53   50
 25  \w    110.00 184.00   0.50    0.50    --   94.60  72.00  -8.53  148
 26  \w     67.00 107.00   0.50    0.50    --   94.60  71.00  72.98   80
 27  \w    152.00 178.00   0.50    0.50    --   94.60  71.00  72.98   52
 28  \w     68.00 112.00   0.50    0.50    --   94.60  69.00-170.38   88
 29  \w    122.00 183.00   0.50    0.50    --   94.60  74.00 166.16  122
 30  \w     30.00 115.00   0.50    0.50    --   94.60 -82.00  90.00  170
 31  \w     66.00  93.00   0.50    0.50    --   94.60  74.00 166.16   54
 32  \w     74.00 100.00   0.50    0.50    --   94.60  59.00-166.05   52
 33  \w     72.00 184.00   0.50    0.50    --   94.60  57.00 118.54  224
 34  \w     73.00  99.00   0.50    0.50    --   94.60  61.00  30.00   52
 35  \w     66.00  91.00   0.50    0.50    --   94.60  75.00 -81.24   50
 36  \w     57.00 124.00   0.50    0.50    --   94.60 -82.00  30.00  134
 37  \w    136.00 162.00   0.50    0.50    --   94.60  61.00-150.00   52
 38  \w      6.00 118.00   0.50    0.50    --   94.60 -61.00  90.00  224
 39  \w     71.00  97.00   0.50    0.50    --   94.60  61.00 -30.00   52
 40  \w    105.00 156.00   0.50    0.50    --   94.60  61.00 -30.00  102
 41  \w     71.00  96.00   0.50    0.50    --   94.60  61.00-120.00   50
 42  \w     75.00 115.00   0.50    0.50    --   94.60  45.00  60.00   80
 43  \w    118.00 154.00   0.50    0.50    --   94.60  45.00  60.00   72
 44  \w     75.00 157.00   0.50    0.50    --   94.60  45.00-120.00  164
 45  \w     71.00  97.00   0.50    0.50    --   94.60  61.00   0.00   52
 46  \w     16.00  41.00   0.50    0.50    --   94.60 -61.00 -30.00   50
 47  \w     49.00 105.00   0.50    0.50    --   94.60 -61.00 -30.00  112
 48  \w     31.00  57.00   0.50    0.50    --   94.60 -82.00-120.00   52
 49  \w     85.00 121.00   0.50    0.50    --   94.60 -82.00-120.00   72
 50  \w     71.00 100.00   0.50    0.50    --   94.60  61.00 -90.00   58
 51  \w     73.00  99.00   0.50    0.50    --   94.60  58.00 176.17   52
 52  \w     71.00 176.00   0.50    0.50    --   94.60  59.00-101.27  210
 53  \w     73.00  98.00   0.50    0.50    --   94.60  61.00-150.00   50
 54  \w     74.00 100.00   0.50    0.50    --   94.60  61.00  60.00   52
 55  \w     71.00  97.00   0.50    0.50    --   94.60  61.00 150.00   52
 56  \w    100.00 184.00   0.50    0.50    --   94.60  74.00  58.97  168
 57  \w     11.00 125.00   0.50    0.50    --   94.60 -82.00-150.00  228
 58  \w     66.00  92.00   0.50    0.50    --   94.60  74.00  58.97   52
 59  \w     72.00 184.00   0.50    0.50    --   94.60  57.00 144.69  224
 60  \w    123.00 149.00   0.50    0.50    --   94.60  60.00 103.49   52
 61  \w    152.00 177.00   0.50    0.50    --   94.60  62.00  52.93   50
 62  \w     11.00  86.00   0.50    0.50    --   94.60 -82.00 -90.00  150
 63  \w     99.00 126.00   0.50    0.50    --   94.60 -82.00 -90.00   54
 64  \w     71.00  97.00   0.50    0.50    --   94.60  62.00  52.93   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0364272000
_diffrn_orient_matrix_UB_12      0.0472709000
_diffrn_orient_matrix_UB_13      -0.0811813000
_diffrn_orient_matrix_UB_21      -0.0547810000
_diffrn_orient_matrix_UB_22      -0.0318620000
_diffrn_orient_matrix_UB_23      -0.1123454000
_diffrn_orient_matrix_UB_31      -0.1866527000
_diffrn_orient_matrix_UB_32      0.0185863000
_diffrn_orient_matrix_UB_33      0.0138221000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            51582
_diffrn_reflns_theta_full        73.8991
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            greenish
_exptl_crystal_density_diffrn    1.8519
_exptl_crystal_description       block
_exptl_crystal_F_000             1176.7656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.4390
_refine_diff_density_min         -1.3202
_refine_diff_density_rms         0.1125
_refine_ls_d_res_high            0.8024
_refine_ls_d_res_low             12.8464
_refine_ls_goodness_of_fit_ref   1.0236
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0236
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.0202
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+5.3605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                4141
_reflns_number_total             4462
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0dt00514b13.cif
_cod_data_source_block           20190619_pmb13_1_273_00
_cod_depositor_comments          'Adding full bibliography for 7703877.cif.'
_cod_database_code               7703877
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.74
_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
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00g,H00h), C00H(H00i,H00j)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00B(H00d), C00C(H00e), C00D(H00f), C00E(H00n),
 C00I(H00o), C00J(H00p), C00K(H00q), C00L(H00r), C00M(H00s), C00N(H00t)
2.c Idealised Me refined as rotating group:
 N006(H00a,H00b,H00c), N00A(H00k,H00l,H00m)
;
_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 2.473
_oxdiff_exptl_absorpt_empirical_full_min 0.625