Metal–organic polyhedron from a flexible tetrakis(thiobenzyl-carboxylate)-tetrathiafulvalene
Cheret, Yohan; Avarvari, Narcis; Zigon, Nicolas; CrystEngComm 26 (2024) 2072–2077; doi:10.1039/D3CE01251D

data_7248227
_publ_section_title
;
 Metal--organic polyhedron from a flexible
 tetrakis(thiobenzyl-carboxylate)-tetrathiafulvalene
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2072
_journal_page_last               2077
_journal_paper_doi               10.1039/D3CE01251D
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C176 H154 Cu8 N6 O40 S32, 4.48(C4 H9 N O)'
_chemical_formula_sum            'C193.92 H194.32 Cu8 N10.48 O44.48 S32'
_chemical_formula_weight         4917.59
_chemical_name_systematic
'copper(II)8-[mu-tetrakis(\m~2~-4,4',4'',4'''-(([2,2'-bi(1,3-dithiolylidene)]-4,4',5,5'-tetrayltetrakis(sulfanediyl))tetrakis(methylene))tetrabenzoate-O,O')-bis(dimethylacetamide/water), dimethylacetamide solvate'
_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
_audit_creation_date             2024-01-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.728(2)
_cell_angle_beta                 94.436(2)
_cell_angle_gamma                102.342(2)
_cell_formula_units_Z            2
_cell_length_a                   22.1127(6)
_cell_length_b                   23.7586(6)
_cell_length_c                   23.8500(5)
_cell_measurement_reflns_used    18279
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.1160
_cell_measurement_theta_min      2.8660
_cell_volume                     12116.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1990
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -98.00  -8.00   1.00   40.00    --  -42.94 125.00 -60.00   90
  2  \w    -33.00  17.00   1.00   40.00    --   42.94 -19.00  60.00   50
  3  \w    -33.00   4.00   1.00   40.00    --   42.94 -19.00-150.00   37
  4  \w    -36.00   5.00   1.00   40.00    --   42.94 -19.00-180.00   41
  5  \w     39.00  73.00   1.00   40.00    --   42.94-125.00 -90.00   34
  6  \w     20.00 116.00   1.00   40.00    --   42.94  38.00-180.00   96
  7  \w     35.00 112.00   1.00  160.00    --  103.00-125.00  30.00   77
  8  \w     33.00  69.00   1.00  160.00    --  103.00 -61.00 120.00   36
  9  \w     86.00 138.00   1.00  160.00    --  103.00 125.00  60.00   52
 10  \w     77.00 111.00   1.00  160.00    --  103.00-125.00 -60.00   34
 11  \w     82.00 156.00   1.00  160.00    --  103.00  77.00-180.00   74
 12  \w     78.00 104.00   1.00  160.00    --  103.00 -77.00 120.00   26
 13  \w     49.00 111.00   1.00  160.00    --  103.00-125.00  90.00   62
 14  \w    122.00 158.00   1.00  160.00    --  103.00  15.00  60.00   36
 15  \w     83.00 158.00   1.00  160.00    --  103.00  61.00 120.00   75
 16  \w     38.00  63.00   1.00  160.00    --  103.00 -61.00-180.00   25
 17  \w     43.00  84.00   1.00  160.00    --  103.00-125.00  60.00   41
 18  \w     38.00  87.00   1.00  160.00    --  103.00 -77.00 -90.00   49
 19  \w     91.00 155.00   1.00  160.00    --  103.00  77.00 150.00   64
 20  \w     34.00 112.00   1.00  160.00    --  103.00-125.00 -90.00   78
 21  \w     33.00  71.00   1.00  160.00    --  103.00 -61.00  60.00   38
 22  \w    109.00 150.00   1.00  160.00    --  103.00  77.00-120.00   41
 23  \w     33.00  62.00   1.00  160.00    --  103.00 -61.00 -60.00   29
 24  \w     54.00 107.00   1.00  160.00    --  103.00-103.00 134.00   53
 25  \w     22.00  63.00   1.00  160.00    --  103.00 -94.00 -90.00   41
 26  \w     76.00 101.00   1.00  160.00    --  103.00 -94.00 -90.00   25
 27  \w     65.00 108.00   1.00  160.00    --  103.00-107.00  93.07   43
 28  \w     27.00  52.00   1.00  160.00    --  103.00-107.00  93.07   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0101545000
_diffrn_orient_matrix_UB_12      -0.0107869000
_diffrn_orient_matrix_UB_13      0.0623065000
_diffrn_orient_matrix_UB_21      0.0646898000
_diffrn_orient_matrix_UB_22      0.0414014000
_diffrn_orient_matrix_UB_23      0.0058943000
_diffrn_orient_matrix_UB_31      -0.0291750000
_diffrn_orient_matrix_UB_32      0.0513726000
_diffrn_orient_matrix_UB_33      0.0184765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1218
_diffrn_reflns_av_unetI/netI     0.1089
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67715
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.430
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_min         2.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.891
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       needle
_exptl_crystal_F_000             5062
_exptl_crystal_preparation       'solvothermal in DMAc'
_exptl_crystal_recrystallization_method 'solvothermal in DMAc'
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2777
_refine_ls_number_reflns         25321
_refine_ls_number_restraints     908
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.1013
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2782
_refine_ls_wR_factor_ref         0.3175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16983
_reflns_number_total             25321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01251d2.cif
_cod_data_source_block           cy082_dmac_cuaco2_auto
_cod_depositor_comments
'Adding full bibliography for 7248225--7248227.cif.'
_cod_database_code               7248227
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C46 H40 O4 S8 Cu'
_shelx_estimated_absorpt_t_max   0.772
_shelx_estimated_absorpt_t_min   0.145
_diffrn_oxdiff_digest_frames
;
010e6add49c2590f9d0f53ef20547f61f301430baba
;
_diffrn_oxdiff_digest_hkl
;
011be6a44bd92171a9d3cf99260aa3359b1425
;
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{O5O', O1O}
{N1O, N1O'}
3. Restrained distances
 C3L-O1L
 1.22 with sigma of 0.005
 C3L-C4L
 1.497 with sigma of 0.005
 C3L-N1L
 1.322 with sigma of 0.005
 C1L-N1L
 1.459 with sigma of 0.005
 C2L-N1L
 1.459 with sigma of 0.005
 C3O-O1O
 1.22 with sigma of 0.005
 C3O-C4O
 1.497 with sigma of 0.005
 C3O-N1O
 1.322 with sigma of 0.005
 C2O-N1O
 1.459 with sigma of 0.005
 C1O-N1O
 1.459 with sigma of 0.005
 C3G-O1G
 1.22 with sigma of 0.005
 C3G-C4G
 1.497 with sigma of 0.005
 C3G-N1G
 1.322 with sigma of 0.005
 C1G-N1G
 1.459 with sigma of 0.005
 C2G-N1G
 1.459 with sigma of 0.005
 O1M-C3M
 1.21 with sigma of 0.02
 C3M-C4M = N1M-C1M = N1M-C2M
 1.5 with sigma of 0.02
 C3M-N1M
 1.34 with sigma of 0.02
4. Restrained planarity
 O1L, C3L, C4L, N1L, C1L, C2L
 with sigma of 0.1
 O1O, C3O, C4O, N1O, C2O, C1O
 with sigma of 0.1
 O1G, C3G, C4G, N1G, C1G, C2G
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C2R) \\sim Ueq, Uanis(C3R) \\sim Ueq, Uanis(N1R) \\sim Ueq, Uanis(O1R)
\\sim Ueq, Uanis(C1R) \\sim Ueq, Uanis(C4R) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O1L) \\sim Ueq, Uanis(C2L) \\sim Ueq, Uanis(C3L) \\sim Ueq, Uanis(N1L)
\\sim Ueq, Uanis(C4L) \\sim Ueq, Uanis(C1L) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O5O') \\sim Ueq, Uanis(C3O) \\sim Ueq, Uanis(C4O) \\sim Ueq, Uanis(N1O)
\\sim Ueq, Uanis(C2O) \\sim Ueq, Uanis(C1O) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(O5O') \\sim Ueq, Uanis(C1O') \\sim Ueq, Uanis(N1O') \\sim Ueq,
Uanis(C2O') \\sim Ueq, Uanis(C4O') \\sim Ueq, Uanis(C3O') \\sim Ueq, Uanis(O1O)
\\sim Ueq, Uanis(C3O) \\sim Ueq, Uanis(C4O) \\sim Ueq, Uanis(N1O) \\sim Ueq,
Uanis(C2O) \\sim Ueq, Uanis(C1O) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C3Q) \\sim Ueq, Uanis(O1Q) \\sim Ueq, Uanis(N1Q) \\sim Ueq, Uanis(C2Q)
\\sim Ueq, Uanis(C4Q) \\sim Ueq, Uanis(C1Q) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(O1G) \\sim Ueq, Uanis(C2G) \\sim Ueq, Uanis(C3G) \\sim Ueq, Uanis(N1G)
\\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C4G) \\sim Ueq: with sigma of 0.025 and
sigma for terminal atoms of 0.05
Uanis(C2M) \\sim Ueq, Uanis(N1M) \\sim Ueq, Uanis(C1M) \\sim Ueq, Uanis(C3M)
\\sim Ueq, Uanis(C4M) \\sim Ueq, Uanis(O1M) \\sim Ueq: with sigma of 0.025 and
sigma for terminal atoms of 0.05
Uanis(O5O') = Uanis(O1O)
Uanis(N1O) = Uanis(N1O')
6. Rigid body (RIGU) restrains
 C2R, C3R, N1R, O1R, C1R, C4R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1L, C2L, C3L, N1L, C4L, C1L
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4O, C2O, N1O, C1O, C3O, O5O'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5O', C1O', N1O', C2O', C4O', C3O', O1O, C3O, C4O, N1O, C2O, C1O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3Q, O1Q, N1Q, C2Q, C4Q, C1Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1G, C2G, C3G, N1G, C1G, C4G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C1M, C2M, N1M, C3M, C4M, O1M
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
7. Same fragment restrains
{O1P, N1P, C3P, C1P, C2P, C4P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1Q, N1Q, C3Q, C2Q, C1Q, C4Q}
{O1P, C3P, N1P, C2P, C4P, C1P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O5O', C1O', N1O', C2O', C4O', C3O'}
{O1P, C3P, C4P, N1P, C1P, C2P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1O, C3O, C4O, N1O, C2O, C1O}
{O1P, C3P, C4P, C1P, C2P, N1P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1I, C3I, C4I, C1I, C2I, N1I}
{C2P, C1P, C3P, O1P, N1P, C4P} sigma for 1-2: 0.02, 1-3: 0.04
as
{C2M, C1M, C3M, O1M, N1M, C4M}
{C2P, C3P, N1P, O1P, C1P, C4P} sigma for 1-2: 0.02, 1-3: 0.04
as
{C2R, C3R, N1R, O1R, C1R, C4R}
{O1P, C2P, C3P, N1P, C1P, C4P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1G, C2G, C3G, N1G, C1G, C4G}
{O1P, C2P, C3P, N1P, C4P, C1P} sigma for 1-2: 0.02, 1-3: 0.04
as
{O1L, C2L, C3L, N1L, C4L, C1L}
8. Others
 Fixed Sof: O5O'(0.4) C1O'(0.4) N1O'(0.4) C2O'(0.4) H2OA(0.4) H2OB(0.4)
 H2OC(0.4) C4O'(0.4) H4OA(0.4) H4OB(0.4) H4OC(0.4) C3O'(0.4) H3OA(0.4)
 H3OB(0.4) H3OC(0.4) O1O(0.6) C3O(0.6) C4O(0.6) H4OD(0.6) H4OE(0.6) H4OF(0.6)
 N1O(0.6) C2O(0.6) H2OD(0.6) H2OE(0.6) H2OF(0.6) C1O(0.6) H1OA(0.6) H1OB(0.6)
 H1OC(0.6) O1I(0.5) C3I(0.5) C4I(0.5) H4IA(0.5) H4IB(0.5) H4IC(0.5) C1I(0.5)
 H1IA(0.5) H1IB(0.5) H1IC(0.5) C2I(0.5) H2IA(0.5) H2IB(0.5) H2IC(0.5) N1I(0.5)
 C2M(0.6) H2MA(0.6) H2MB(0.6) H2MC(0.6) C1M(0.6) H1MA(0.6) H1MB(0.6) H1MC(0.6)
 C3M(0.6) O1M(0.6) N1M(0.6) C4M(0.6) H4MA(0.6) H4MB(0.6) H4MC(0.6) C2R(0.63)
 H2RA(0.63) H2RB(0.63) H2RC(0.63) C3R(0.63) N1R(0.63) O1R(0.63) C1R(0.63)
 H1RA(0.63) H1RB(0.63) H1RC(0.63) C4R(0.63) H4RA(0.63) H4RB(0.63) H4RC(0.63)
 O1G(0.4) C2G(0.4) H2GA(0.4) H2GB(0.4) H2GC(0.4) C3G(0.4) N1G(0.4) C1G(0.4)
 H1GA(0.4) H1GB(0.4) H1GC(0.4) C4G(0.4) H4GA(0.4) H4GB(0.4) H4GC(0.4) O1L(0.35)
 C2L(0.35) H2LA(0.35) H2LB(0.35) H2LC(0.35) C3L(0.35) N1L(0.35) C4L(0.35)
 H4LA(0.35) H4LB(0.35) H4LC(0.35) C1L(0.35) H1LA(0.35) H1LB(0.35) H1LC(0.35)
9.a Rotating group:
 O1N(H1NA,H1NB), O2N(H2NA,H2NB)
9.b Secondary CH2 refined with riding coordinates:
 C15C(H15A,H15B), C31C(H31A,H31B), C31A(H31C,H31D), C31D(H31E,H31F), C23C(H23A,
 H23B), C23A(H23C,H23D), C8D(H8DA,H8DB), C22D(H22A,H22B), C8B(H8BA,H8BB),
 C8C(H8CA,H8CB), C8A(H8AA,H8AB), C23D(H23E,H23F), C16A(H16A,H16B), C23B(H23G,
 H23H), C32B(H32A,H32B), C15B(H15C,H15D)
9.c Aromatic/amide H refined with riding coordinates:
 C18C(H18C), C17C(H17C), C26A(H26A), C36C(H36C), C37C(H37C), C21C(H21C),
 C20C(H20C), C36A(H36A), C3B(H3B), C33C(H33C), C34C(H34C), C37A(H37A),
 C34A(H34A), C4D(H4D), C33A(H33A), C34D(H34D), C3D(H3D), C7C(H7C), C26C(H26C),
 C6C(H6C), C18D(H18D), C28A(H28A), C25C(H25C), C37D(H37D), C7D(H7D), C37B(H37B),
  C33D(H33D), C25A(H25A), C36D(H36D), C4B(H4B), C25D(H25D), C29C(H29C),
 C28C(H28C), C13A(H13A), C28B(H28B), C17D(H17D), C18B(H18B), C6D(H6D),
 C26D(H26D), C27A(H27A), C3C(H3C), C3A(H3A), C4C(H4C), C29D(H29D), C11A(H11A),
 C28D(H28D), C7B(H7B), C14A(H14A), C20B(H20B), C38B(H38B), C35B(H35B),
 C21D(H21D), C21B(H21B), C7A(H7A), C29B(H29B), C4A(H4A), C17B(H17B), C20D(H20D),
  C34B(H34B), C6B(H6B), C26B(H26B), C12A(H12A), C25B(H25B), C6A(H6A)
9.d Idealised Me refined with riding coordinates:
 C2Q(H2QA,H2QB,H2QC), C1Q(H1QA,H1QB,H1QC), C4Q(H4QA,H4QB,H4QC), C4H(H4HA,H4HB,
 H4HC), C2H(H2HA,H2HB,H2HC), C1J(H1JA,H1JB,H1JC), C4F(H4FA,H4FB,H4FC), C2J(H2JA,
 H2JB,H2JC), C1H(H1HA,H1HB,H1HC), C4J(H4JA,H4JB,H4JC), C4K(H4KA,H4KB,H4KC),
 C4P(H4PA,H4PB,H4PC), C2K(H2KA,H2KB,H2KC), C2F(H2FA,H2FB,H2FC), C1K(H1KA,H1KB,
 H1KC), C4E(H4EA,H4EB,H4EC), C2P(H2PA,H2PB,H2PC), C1P(H1PA,H1PB,H1PC), C1E(H1EA,
 H1EB,H1EC), C2E(H2EA,H2EB,H2EC), C1F(H1FA,H1FB,H1FC), C2O'(H2OA,H2OB,H2OC),
 C4O'(H4OA,H4OB,H4OC), C3O'(H3OA,H3OB,H3OC), C4O(H4OD,H4OE,H4OF), C2O(H2OD,H2OE,
 H2OF), C1O(H1OA,H1OB,H1OC), C4I(H4IA,H4IB,H4IC), C1I(H1IA,H1IB,H1IC), C2I(H2IA,
 H2IB,H2IC), C2M(H2MA,H2MB,H2MC), C4M(H4MA,H4MB,H4MC), C2R(H2RA,H2RB,H2RC),
 C1R(H1RA,H1RB,H1RC), C4R(H4RA,H4RB,H4RC), C2G(H2GA,H2GB,H2GC), C1G(H1GA,H1GB,
 H1GC), C4G(H4GA,H4GB,H4GC), C2L(H2LA,H2LB,H2LC), C4L(H4LA,H4LB,H4LC), C1L(H1LA,
 H1LB,H1LC)
9.e Idealised Me refined as rotating group:
 C1M(H1MA,H1MB,H1MC)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL CY082_DMAC_CuACO2_auto in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  22.112668  23.758611  23.850023  95.7282  94.4364 102.3417
ZERR   12.00   0.000634   0.000563   0.000523   0.0019   0.0021   0.0022
LATT  1
SFAC C H O S Cu
UNIT 552.00 480.00 48.00 96.00 12.00
REM  CrysAlisPro recorded range (K): Min=200.0; max=200.0; aver:200.0
TEMP -73
SIZE 0.07 0.17 0.81
TREF
HKLF 4
END
;
_olex2_exptl_crystal_mounting_method 'paraffin oil'
_olex2_submission_original_sample_id CY082
_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 4.371
_oxdiff_exptl_absorpt_empirical_full_min 0.310