A new series of magnetic and luminescent layered hybrid materials obtained from thianthrene phosphonic acid: M(H<sub>2</sub>O)PO<sub>3</sub>-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub> (M = Cu, Zn) and M(H<sub>2</sub>O)<sub>2</sub>(PO<sub>2</sub>OH-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub>)<sub>2</sub> (M = Mn, Co).
Letheux, Geoffrey; Ganesan, Parameshwari; Veillon, Fabien; Varignon, Julien; Perez, Olivier; Cardin, Julien; Labbé, Christophe; Rogez, Guillaume; Ligeour, Mathilde; Jaffrès, Paul-Alain; Rueff, Jean-Michel; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt03153e

data_7714559
_publ_section_title
;
 A new series of magnetic and luminescent layered hybrid materials
 obtained from thianthrene phosphonic acid:
 M(H<sub>2</sub>O)PO<sub>3</sub>-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub>
 (M = Cu, Zn) and
 M(H<sub>2</sub>O)<sub>2</sub>(PO<sub>2</sub>OH-S<sub>2</sub>C<sub>12</sub>H<sub>7</sub>)<sub>2</sub>
 (M = Mn, Co).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt03153e
_journal_year                    2023
_chemical_formula_moiety         'C12 H10 Mn0.5 O4 P S2'
_chemical_formula_sum            'C12 H10 Mn0.5 O4 P S2'
_chemical_formula_weight         340.76
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2023-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8226(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.20022(9)
_cell_length_b                   8.01328(3)
_cell_length_c                   15.22699(7)
_cell_measurement_reflns_used    88009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.6280
_cell_measurement_theta_min      3.9580
_cell_volume                     2702.803(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger 1M'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  35.00   0.50    1.50    --   -2.25 -92.00 106.00  110
  2  \w    -40.00  42.00   0.50    1.50    --   -2.25  92.00-141.00  164
  3  \w    -20.00  80.00   0.50    1.50    --   42.54 -92.00 106.00  200
  4  \w     35.00 106.00   0.50    6.00    --  110.00 -92.00 106.00  142
  5  \w    101.00 178.00   0.50    6.00    --  110.00  92.00-141.00  154
  6  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00-180.00  126
  7  \w     25.00 118.00   0.50    1.50    --   42.54  38.00  60.00  186
  8  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00-150.00  126
  9  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00 120.00  126
 10  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00 -60.00  126
 11  \w      5.00  35.00   0.50    1.50    --   42.54  93.00-156.61   60
 12  \w     87.00 178.00   0.50    6.00    --  110.00  61.00-120.00  182
 13  \w     87.00 178.00   0.50    6.00    --  110.00  61.00 -90.00  182
 14  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00   0.00   56
 15  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00 120.00  144
 16  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00 120.00  122
 17  \w     95.00 178.00   0.50    6.00    --  110.00  45.00-150.00  166
 18  \w     61.00 178.00   0.50    6.00    --  110.00  15.00 120.00  234
 19  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00 150.00  122
 20  \w     40.00 118.00   0.50    6.00    --  110.00-133.00  29.18  156
 21  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00-120.00  122
 22  \w     61.00 178.00   0.50    6.00    --  110.00  15.00 120.00  234
 23  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00-180.00  122
 24  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00-180.00  144
 25  \w     87.00 178.00   0.50    6.00    --  110.00  30.00  30.00  182
 26  \w     87.00 178.00   0.50    6.00    --  110.00  61.00 150.00  182
 27  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00   0.00  122
 28  \w     80.00 176.00   0.50    6.00    --  110.00  75.00  83.97  192
 29  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00 -60.00  144
 30  \w     61.00 178.00   0.50    6.00    --  110.00  15.00-150.00  234
 31  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00-120.00   56
 32  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00-120.00  144
 33  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00  90.00  144
 34  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00 150.00  144
 35  \w     38.00 112.00   0.50    6.00    --  110.00-125.00-180.00  148
 36  \w     38.00 112.00   0.50    6.00    --  110.00-125.00  30.00  148
 37  \w     95.00 178.00   0.50    6.00    --  110.00  45.00-180.00  166
 38  \w     94.00 178.00   0.50    6.00    --  110.00 125.00-120.00  168
 39  \w     94.00 178.00   0.50    6.00    --  110.00 125.00 -60.00  168
 40  \w     40.00 145.00   0.50    6.00    --  110.00 -86.00  40.71  210
 41  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00-150.00   56
 42  \w     12.00 109.00   0.50    1.50    --   42.54  77.00 -60.00  194
 43  \w      5.00  42.00   0.50    1.50    --   42.54  92.00-120.78   74
 44  \w     12.00 109.00   0.50    1.50    --   42.54  77.00-180.00  194
 45  \w    -24.00  73.00   0.50    1.50    --   42.54 -77.00 -30.00  194
 46  \w     23.00 112.00   0.50    1.50    --   42.54  57.00 -90.00  178
 47  \w     -2.00  84.00   0.50    1.50    --   42.54 -99.00-180.00  172
 48  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00 -30.00  126
 49  \w     12.00 109.00   0.50    1.50    --   42.54  77.00  90.00  194
 50  \w     12.00 109.00   0.50    1.50    --   42.54  77.00  30.00  194
 51  \w     12.00 109.00   0.50    1.50    --   42.54  77.00 120.00  194
 52  \w     87.00 178.00   0.50    6.00    --  110.00  61.00  60.00  182
 53  \w     82.00 176.00   0.50    6.00    --  110.00  72.00  10.50  188
 54  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 -60.00  194
 55  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 -30.00  194
 56  \w     80.00 176.00   0.50    6.00    --  110.00  75.00  -0.40  192
 57  \w     43.00 126.00   0.50    6.00    --  110.00-143.00 114.36  166
 58  \w     87.00 178.00   0.50    6.00    --  110.00  61.00 -60.00  182
 59  \w     95.00 178.00   0.50    6.00    --  110.00  45.00 -30.00  166
 60  \w     80.00 177.00   0.50    6.00    --  110.00  77.00  60.00  194
 61  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 136.97  194
 62  \w     80.00 177.00   0.50    6.00    --  110.00  77.00-120.00  194
 63  \w     80.00 176.00   0.50    6.00    --  110.00  75.00 126.69  192
 64  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 -90.00  194
 65  \w     80.00 177.00   0.50    6.00    --  110.00  77.00-180.00  194
 66  \w     80.00 177.00   0.50    6.00    --  110.00  77.00  90.00  194
 67  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 150.00  194
 68  \w     87.00 178.00   0.50    6.00    --  110.00  30.00 -60.00  182
 69  \w     87.00 178.00   0.50    6.00    --  110.00  61.00-180.00  182
 70  \w     87.00 178.00   0.50    6.00    --  110.00  61.00-150.00  182
 71  \w     38.00 112.00   0.50    6.00    --  110.00-125.00 -60.00  148
 72  \w     80.00 177.00   0.50    6.00    --  110.00  77.00  30.00  194
 73  \w     87.00 178.00   0.50    6.00    --  110.00  61.00  30.00  182
 74  \w     87.00 178.00   0.50    6.00    --  110.00  61.00   0.00  182
 75  \w     80.00 177.00   0.50    6.00    --  110.00  77.00-150.00  194
 76  \w     44.00 105.00   0.50    6.00    --  110.00 -77.00 -60.00  122
 77  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00-180.00   56
 78  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00  30.00   56
 79  \w     38.00 112.00   0.50    6.00    --  110.00-125.00 120.00  148
 80  \w     87.00 178.00   0.50    6.00    --  110.00  61.00 -30.00  182
 81  \w     80.00 176.00   0.50    6.00    --  110.00  75.00 110.48  192
 82  \w    -57.00 -12.00   0.50    1.50    --   -2.25 125.00  90.00   90
 83  \w    -13.00  36.00   0.50    1.50    --   -2.25 -94.00 -90.00   98
 84  \w     12.00 109.00   0.50    1.50    --   42.54  77.00 -30.00  194
 85  \w     23.00 112.00   0.50    1.50    --   42.54  57.00 -60.00  178
 86  \w     25.00 118.00   0.50    1.50    --   42.54  38.00-120.00  186
 87  \w     25.00 118.00   0.50    1.50    --   42.54  38.00 -60.00  186
 88  \w     23.00 112.00   0.50    1.50    --   42.54  57.00 150.00  178
 89  \w    -37.00  26.00   0.50    1.50    --   42.54 -19.00  30.00  126
 90  \w     23.00 112.00   0.50    1.50    --   42.54  57.00  90.00  178
 91  \w     -2.00  84.00   0.50    1.50    --   42.54 -99.00 -30.00  172
 92  \w     87.00 178.00   0.50    6.00    --  110.00  61.00  90.00  182
 93  \w     38.00 112.00   0.50    6.00    --  110.00-125.00-120.00  148
 94  \w     89.00 178.00   0.50    6.00    --  110.00  59.00-140.37  178
 95  \w     80.00 177.00   0.50    6.00    --  110.00  77.00 120.00  194
 96  \w     38.00 112.00   0.50    6.00    --  110.00-125.00  60.00  148
 97  \w     87.00 178.00   0.50    6.00    --  110.00  30.00 -30.00  182
 98  \w     82.00 175.00   0.50    6.00    --  110.00  71.00  63.44  186
 99  \w     83.00 175.00   0.50    6.00    --  110.00  69.00-128.45  184
100  \w     36.00 110.00   0.50    6.00    --  110.00-114.00-137.57  148
101  \w     41.00 143.00   0.50    6.00    --  110.00 -83.00 -54.93  204
102  \w     87.00 178.00   0.50    6.00    --  110.00  30.00-120.00  182
103  \w     87.00 178.00   0.50    6.00    --  110.00  30.00 -90.00  182
104  \w     35.00 109.00   0.50    6.00    --  110.00-109.00 123.39  148
105  \w     38.00 112.00   0.50    6.00    --  110.00-125.00 -30.00  148
106  \w     37.00 111.00   0.50    6.00    --  110.00-122.00 -24.14  148
107  \w     43.00  71.00   0.50    6.00    --  110.00 -61.00 -30.00   56
108  \w     94.00 178.00   0.50    6.00    --  110.00 125.00 150.00  168
109  \w     87.00 178.00   0.50    6.00    --  110.00  61.00 120.00  182
110  \w     87.00 178.00   0.50    6.00    --  110.00  30.00  90.00  182
111  \w     87.00 178.00   0.50    6.00    --  110.00  30.00 120.00  182
112  \w     87.00 178.00   0.50    6.00    --  110.00  30.00 150.00  182
113  \w     94.00 178.00   0.50    6.00    --  110.00 125.00 -30.00  168
114  \w     95.00 178.00   0.50    6.00    --  110.00  45.00   0.00  166
115  \w     87.00 178.00   0.50    6.00    --  110.00  30.00-150.00  182
116  \w     38.00 112.00   0.50    6.00    --  110.00-125.00 -90.00  148
117  \w     87.00 178.00   0.50    6.00    --  110.00  30.00   0.00  182
118  \w     87.00 178.00   0.50    6.00    --  110.00  61.00-115.60  182
119  \w     80.00 177.00   0.50    6.00    --  110.00  77.00   0.00  194
120  \w     83.00 175.00   0.50    6.00    --  110.00  69.00   5.96  184
121  \w     95.00 178.00   0.50    6.00    --  110.00  45.00  90.00  166
122  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00  30.00  322
123  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00-120.00  322
124  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00 -60.00  322
125  \w     23.00 112.00   0.50    1.50    --   42.54  57.00-120.00  178
126  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00 -30.00  322
127  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00   0.00  322
128  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00-180.00  322
129  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00-150.00  322
130  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00 -90.00  322
131  \w    -39.00 122.00   0.50    1.50    --   42.54   0.00  60.00  322
132  \w     38.00 112.00   0.50    6.00    --  110.00-125.00-150.00  148
133  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00  60.00  144
134  \w     42.00 142.00   0.50    6.00    --  110.00 -81.00-155.50  200
135  \w     38.00 112.00   0.50    6.00    --  110.00-125.00 150.00  148
136  \w     87.00 178.00   0.50    6.00    --  110.00  30.00-180.00  182
137  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00 -30.00  144
138  \w     35.00 107.00   0.50    6.00    --  110.00 -94.00 -90.00  144
139  \w     94.00 178.00   0.50    6.00    --  110.00 125.00  30.00  168
140  \w     94.00 178.00   0.50    6.00    --  110.00 125.00 -90.00  168
141  \w     94.00 178.00   0.50    6.00    --  110.00 125.00-180.00  168
142  \w     90.00 178.00   0.50    6.00    --  110.00  35.00  89.25  176
143  \w     85.00 175.00   0.50    6.00    --  110.00  67.00  89.98  180
144  \w     95.00 178.00   0.50    6.00    --  110.00  45.00 120.00  166
145  \w     95.00 178.00   0.50    6.00    --  110.00  45.00 -90.00  166
146  \w     29.00 178.00   0.50    6.00    --  110.00   0.00-180.00  298
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            186132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.910
_diffrn_reflns_theta_min         3.991
_exptl_absorpt_coefficient_mu    8.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_description       platelets
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         5627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+3.0688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5617
_reflns_number_total             5627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03153e2.cif
_cod_data_source_block           gl1516_2
_cod_original_cell_volume        2702.80(2)
_cod_original_formula_sum        'C12 H10 Mn0.50 O4 P S2'
_cod_database_code               7714559
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C21(H21), C23(H23), C7(H7), C24(H24), C12(H12), C14(H14),
 C9(H9), C17(H17), C10(H10), C16(H16), C11(H11), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3)
;
_shelx_res_checksum              27577
_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
;