The role of a weakly coordinating thioether group in ligation controlled molecular self-assemblies and their inter-conversions in Ni(ii) complexes of l-methionine derived ligand
Kumar, Rakesh; Mutreja, Vishal; Sharma, Gyaneshwar; Kumar, Sanjeev; Ali, Anzar; Mehta, S. K.; Venugopalan, P.; Kataria, Ramesh; Sahoo, Subash Chandra; New Journal of Chemistry 43 (2019) 11222–; doi:10.1039/C9NJ02573A

data_7058502
_publ_section_title
;
 The role of a weakly coordinating thioether group in ligation controlled
 molecular self-assemblies and their inter-conversions in Ni(ii) complexes
 of l-methionine derived ligand
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11222
_journal_paper_doi               10.1039/C9NJ02573A
_journal_volume                  43
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_compound_source        synthesized
_chemical_formula_moiety
'3(C72 H95 K N6 Ni3 O18 S6), C72 H94 K N6 Ni3 O18 S6, 4(N O3), 8(C3 H7 N O), 2('
_chemical_formula_sum            'C312 H439 K4 N36 Ni12 O94 S24'
_chemical_formula_weight         7828.33
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-07
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2019-05-09 deposited with the CCDC.    2019-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3994(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   29.0680(4)
_cell_length_b                   20.8255(3)
_cell_length_c                   29.6402(4)
_cell_measurement_reflns_used    31562
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      72.4650
_cell_measurement_theta_min      3.8470
_cell_volume                     17890.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41q (Rigaku OD, 2015)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.0244
_diffrn_detector_type            EosS2
_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    -51.00  29.00   1.00    2.50    --  -36.82  57.00 -60.00   80
  2  \w    -52.00  29.00   1.00    2.50    --  -36.82  57.00 120.00   81
  3  \w    -79.00  11.00   1.00    2.50    --  -36.82 109.00 -22.00   90
  4  \w    -98.00 -20.00   1.00    2.50    --  -36.82 -38.00 120.00   78
  5  \w   -103.00 -12.00   1.00    2.50    --  -36.82 -77.00-120.00   91
  6  \w     45.00 137.00   1.00   10.00    --  108.49 -15.00-120.00   92
  7  \w     76.00 108.00   1.00   10.00    --  108.49 -94.00 -90.00   32
  8  \w     74.00 113.00   1.00   10.00    --  108.49-111.00-150.00   39
  9  \w     47.00 128.00   1.00   10.00    --  108.49 -30.00 -30.00   81
 10  \w     46.00 124.00   1.00   10.00    --  108.49 -61.00-180.00   78
 11  \w     44.00 120.00   1.00   10.00    --  108.49 -61.00 -90.00   76
 12  \w     53.00 104.00   1.00   10.00    --  108.49-111.00  60.00   51
 13  \w     39.00 108.00   1.00   10.00    --  108.49-111.00 120.00   69
 14  \w     43.00 116.00   1.00   10.00    --  108.49 -61.00  90.00   73
 15  \w     39.00 141.00   1.00   10.00    --  108.49 -15.00 150.00  102
 16  \w     41.00 112.00   1.00   10.00    --  108.49 -30.00  90.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            100611
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         3.460
_diffrn_source                   'microfocused selaed tube x-ray'
_diffrn_source_type              'supernova Cu xray'
_exptl_absorpt_coefficient_mu    3.098
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41q (Rigaku Oxford Diffraction, 2015)
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            blue
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             8222
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.106
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 22404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4521
_refine_ls_number_reflns         63306
_refine_ls_number_restraints     1285
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0993P)^2^+44.9252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                55298
_reflns_number_total             63306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02573a2.cif
_cod_data_source_block           sample_3a
_cod_depositor_comments
'Adding full bibliography for 7058499--7058502.cif.'
_cod_database_code               7058502
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O18-H18C
 0.85 with sigma of 0.01
 O3-H3
 0.85 with sigma of 0.01
 O54-H54
 0.85 with sigma of 0.01
 O9-H9
 0.85 with sigma of 0.01
 C177-C178 = C4-C2
 1.54 with sigma of 0.01
 H93C-O88
 1.9 with sigma of 0.03
 O81-H81
 0.85 with sigma of 0.01
 C63-H18C
 1.856947 with sigma of 0.02
 Ni3-H18C
 2.776844 with sigma of 0.02
 C3-H3
 1.850345 with sigma of 0.02
 Ni1-H3
 2.792487 with sigma of 0.02
 C303-H54
 1.850742 with sigma of 0.02
 Ni8-H54
 2.772243 with sigma of 0.02
 C30-H9
 1.853468 with sigma of 0.02
 Ni2-H9
 2.753176 with sigma of 0.02
 C267-H81
 1.848649 with sigma of 0.02
 Ni12-H81
 2.769562 with sigma of 0.02
 N33-C1C \\sim N33-C6BA \\sim N33-C1B
 with sigma of 0.01
 N33-C289 \\sim N33-C291 \\sim N33-C290
 with sigma of 0.01
 N31-C1E \\sim N31-C283 \\sim N31-C1F \\sim N31-C284 \\sim N31-C1D \\sim
N31-C285
 with sigma of 0.01
 C291-C290 \\sim C1B-C6BA
 with sigma of 0.02
 C1C-C6BA \\sim C291-C289
 with sigma of 0.01
 N33-C289 \\sim N33-C1C \\sim N33-C291 \\sim N33-C1B \\sim N33-C290 \\sim
N33-C6BA
 with sigma of 0.01
 O89-C1C \\sim O89-C289
 with sigma of 0.01
 S2A-C23A \\sim S2B-C23B
 with sigma of 0.01
 N33-C291 \\sim N33-C6BA \\sim N33-C289 \\sim N33-C1C \\sim N33-C1B \\sim
N33-C290
 with sigma of 0.01
 S11A-C130 \\sim S11B-C130
 with sigma of 0.01
 S11A-C131 \\sim S11B-C1H
 with sigma of 0.01
 S21B-C239 \\sim S21A-C1G
 with sigma of 0.01
 S21A-C238 \\sim S21B-C1
 with sigma of 0.01
 C1-C237 \\sim C238-C237
 with sigma of 0.01
3. Rigid bond restraints
 O87, N31, C283, C285, C284, C1D, C1E, C1F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C1G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6BA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S17B) = Uanis(S17A)
Uanis(C10) = Uanis(C192)
Uanis(C177) = Uanis(C2)
Uanis(C4) = Uanis(C178)
Uanis(S15B) = Uanis(S15B)
5. Rigid body (RIGU) restrains
 Ni11, S22, O73, O72, O75, O70, O71, O74, N25, N24, C240, C244, C249, C248,
 C231, C242, C232, C230, C247, C246, C243, C236, C252, C233, C229, C250, C245,
 C251, C241, C234, C235, C237, C238, S21A, S21B, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ni8, S16, S15B, O51, O49, O53, O52, O50, O54, N18, C180, C309, C312, N17,
 C170, C171, C176, C303, C311, C308, C301, C310, C302, C172, C175, C305, C304,
 C306, C177, C307, C169, C173, C174, C178
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Ni7, S14, S13, O46, O48, O43, O47, O44, O45, N16, H16, N15, H15, C168, C166,
 H16A, H16B, C160, C161, H161, C163, H16C, H16D, C156, C164, H164, C157, H157,
 C162, H162, C165, H16E, H16F, C152, H152, C147, C159, C158, H158, C153, H15A,
 H15B, C148, C150, H150, C151, H15C, H15D, C146, H146, C149, H149, C145, H145,
 C155, H15E, H15F, H15G, C167, H16G, H16H, H16I, C154, H15H, H15I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S15B, C4, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S15B, C178, C179
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O90, N34, C295, C296, C297
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O91, N35, C298, C300, C299
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C238, S21A, S21B, C1, C239, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2A, C22A, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2A, S2B, C21, C22B, C22A, C23A, C23B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O89, N33, C289, C290, C291, C6BA, C1B, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S17A, C191, S17B, C192, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S3, C32, C33, C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S11A, C130, C131
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1H, S11B, C130, C129, S11A, C131
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O86, C280, C281, N30, C282
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N28, O84, O83, O82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C288, C287, O88, C286, N32, H286, H28J, H28K, H28L, H28G, H28H, H28I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O38, C23A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: S11A(0.8) S15B(0.4) S17A(0.75) S2A(0.6) S2B(0.4) H19E(0.75)
 H19F(0.75) H19G(0.25) H19H(0.25) H23I(0.5) H23J(0.5) H23K(0.5) H23L(0.5)
 H21A(0.4) H21B(0.4) H21C(0.6) H21D(0.6) C177(0.6) H17C(0.6) H17D(0.6)
 C289(0.75) H289(0.75) C131(0.8) H13D(0.8) H13E(0.8) H13F(0.8) C290(0.75)
 H29A(0.75) H29B(0.75) H29C(0.75) C22B(0.4) H22A(0.4) H22B(0.4) C291(0.75)
 H29D(0.75) H29E(0.75) H29F(0.75) C238(0.5) H23M(0.5) H23N(0.5) C178(0.6)
 H17E(0.6) H17F(0.6) S21A(0.45) S21B(0.55) C1(0.5) S17B(0.25) C283(0.6)
 H283(0.6) C285(0.6) H28A(0.6) H28B(0.6) H28C(0.6) C22A(0.6) H22C(0.6)
 H22D(0.6) C2(0.4) H2A(0.4) H2B(0.4) C4(0.4) H4A(0.4) H4B(0.4) S15A(0.6)
 C284(0.6) H28D(0.6) H28E(0.6) H28F(0.6) C192(0.75) H19I(0.75) H19J(0.75)
 H19K(0.75) C10(0.25) H10A(0.25) H10B(0.25) H10C(0.25) C179(0.6) H17G(0.6)
 H17H(0.6) H17I(0.6) C1A(0.4) H1AA(0.4) H1AB(0.4) H1AC(0.4) C23A(0.6) H23A(0.6)
 H23B(0.6) H23C(0.6) C6BA(0.25) H6BA(0.25) H6BB(0.25) H6BC(0.25) C1B(0.25)
 H1BA(0.25) H1BB(0.25) H1BC(0.25) C1C(0.25) H1C(0.25) C1D(0.4) H1DA(0.4)
 H1DB(0.4) H1DC(0.4) C1E(0.4) H1EA(0.4) H1EB(0.4) H1EC(0.4) C1F(0.4) H1F(0.4)
 C239(0.55) H23O(0.55) H23P(0.55) H23Q(0.55) C1G(0.45) H1GA(0.45) H1GB(0.45)
 H1GC(0.45) C23B(0.4) H23D(0.4) H23E(0.4) H23F(0.4) S11B(0.2) C1H(0.2)
 H1HA(0.2) H1HB(0.2) H1HC(0.2)
7.a Free rotating group:
 O93(H93C,H93D), O94(H94C,H94D)
7.b Ternary CH refined with riding coordinates:
 N25(H25), N1(H1), N8(H8A), N26(H26A), N9(H9C), N27(H27A), N5(H5), N16(H16),
 N12(H12A), N24(H24), N13(H13A), N22(H22), N19(H19), N6(H6A), N11(H11),
 N20(H20), N2(H2), N10(H10), N23(H23), N3(H3A), N4(H4), N15(H15), C80(H80),
 C248(H248), C272(H272), C128(H128), N18(H18), C116(H116), C236(H236),
 C140(H140), C212(H212), C92(H92), C260(H260), C68(H68), C56(H56), C20(H20H),
 C8(H8), C164(H164), C189(H189), C224(H224), C200(H200), C104(H104), C44(H44),
 C152(H152), N17(H17), C308(H308)
7.c Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C94(H94A,H94B), C249(H24A,H24B), C81(H81A,H81B), C139(H13B,
 H13C), C79(H79A,H79B), C67(H67A,H67B), C259(H25A,H25B), C166(H16A,H16B),
 C129(H12B,H12C), C91(H91A,H91B), C141(H14A,H14B), C247(H24C,H24D), C127(H12D,
 H12E), C7(H7A,H7B), C202(H20A,H20B), C93(H93A,H93B), C274(H27B,H27C), C9(H9A,
 H9B), C69(H69A,H69B), C250(H25C,H25D), C31(H31F,H31G), C273(H27D,H27E),
 C271(H27F,H27G), C211(H21E,H21F), C188(H18A,H18B), C261(H26B,H26C), C142(H14C,
 H14D), C225(H22E,H22F), C223(H22G,H22H), C82(H82A,H82B), C199(H19A,H19B),
 C163(H16C,H16D), C2AA(H2AA,H2AB), C70(H70A,H70B), C213(H21G,H21H), C201(H20C,
 H20D), C117(H11D,H11E), C226(H22I,H22J), C190(H19C,H19D), C118(H11F,H11G),
 C165(H16E,H16F), C235(H23G,H23H), C309(H30A,H30B), C115(H11H,H11I), C105(H10D,
 H10E), C57(H57A,H57B), C191(H19E,H19F), C191(H19G,H19H), C43(H43A,H43B),
 C214(H21I,H21J), C103(H10F,H10G), C106(H10H,H10I), C262(H26D,H26E), C33(H33A,
 H33B), C46(H46A,H46B), C58(H58A,H58B), C19(H19L,H19M), C45(H45A,H45B),
 C237(H23I,H23J), C237(H23K,H23L), C153(H15A,H15B), C310(H31D,H31E), C21(H21A,
 H21B), C21(H21C,H21D), C151(H15C,H15D), C34(H34A,H34B), C175(H17A,H17B),
 C177(H17C,H17D), C307(H30C,H30D), C154(H15H,H15I), C22B(H22A,H22B), C238(H23M,
 H23N), C178(H17E,H17F), C22A(H22C,H22D), C2(H2A,H2B), C4(H4A,H4B)
7.d Me refined with riding coordinates:
 C251(H25E,H25F,H25G), C11(H11A,H11B,H11C), C0A5(H0AA,H0AB,H0AC), C83(H83A,
 H83B,H83C), C0AQ(H0AD,H0AE,H0AF), C227(H22K,H22L,H22M), C279(H27L,H27M,H27N),
 C143(H14E,H14F,H14G), C278(H27O,H27P,H27Q), C263(H26F,H26G,H26H), C311(H31A,
 H31B,H31C), C203(H20E,H20F,H20G), C71(H71A,H71B,H71C), C275(H27H,H27I,H27J),
 C215(H21K,H21L,H21M), C47(H47A,H47B,H47C), C281(H28M,H28N,H28O), C107(H10J,
 H10K,H10L), C282(H28P,H28Q,H28R), C119(H11J,H11K,H11L), C155(H15E,H15F,H15G),
 C59(H59A,H59B,H59C), C296(H29J,H29K,H29L), C300(H30E,H30F,H30G), C95(H95A,H95B,
 H95C), C131(H13D,H13E,H13F), C287(H28G,H28H,H28I), C167(H16G,H16H,H16I),
 C297(H29M,H29N,H29O), C290(H29A,H29B,H29C), C291(H29D,H29E,H29F), C299(H29G,
 H29H,H29I), C288(H28J,H28K,H28L), C35(H35A,H35B,H35C), C285(H28A,H28B,H28C),
 C284(H28D,H28E,H28F), C192(H19I,H19J,H19K), C10(H10A,H10B,H10C), C179(H17G,
 H17H,H17I), C1A(H1AA,H1AB,H1AC), C6BA(H6BA,H6BB,H6BC), C1B(H1BA,H1BB,H1BC),
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C239(H23O,H23P,H23Q), C1G(H1GA,H1GB,
 H1GC), C23B(H23D,H23E,H23F), C1H(H1HA,H1HB,H1HC)
7.e Aromatic/amide H refined with riding coordinates:
 C134(H134), C123(H123), C86(H86), C3AA(H3AA), C126(H126), C269(H269),
 C137(H137), C29(H29), C4AA(H4AA), C242(H242), C51(H51A), C6(H6B), C230(H230),
 C77(H77), C74(H74), C266(H266), C114(H114), C246(H246), C194(H194), C233(H233),
  C265(H265), C229(H229), C28(H28), C206(H206), C5(H5A), C07A(H07A), C254(H254),
  C89(H89), C85(H85), C122(H122), C245(H245), C241(H241), C54(H54A), C161(H161),
  C65(H65), C111(H111), C185(H185), C182(H182), C221(H221), C234(H234),
 C26(H26), C18(H18D), C73(H73), C209(H209), C49(H49), C78(H78A), C133(H133),
 C13(H13), C50(H50), C138(H138), C270(H270), C277(H277), C27(H27), C14(H14),
 C197(H197), C61(H61), C90(H90), C186(H186), C157(H157), C162(H162), C15(H15K),
 C99(H99), C210(H210), C121(H121), C109(H109), C39(H39), C257(H257), C253(H253),
  C258(H258), C205(H205), C98(H98), C170(H170), C66(H66), C198(H198),
 C280(H280), C62(H62), C217(H217), C158(H158), C218(H218), C193(H193),
 C222(H222), C110(H110), C38(H38), C301(H301), C37(H37), C42(H42), C302(H302),
 C187(H187), C150(H150), C146(H146), C295(H295), C298(H298), C149(H149),
 C102(H102), C286(H286), C305(H305), C145(H145), C306(H306), C97(H97),
 C289(H289), C169(H169), C173(H173), C174(H174), C283(H283), C1C(H1C), C1F(H1F)
7.f Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C)
7.g Idealised tetrahedral OH refined as rotating group:
 O15(H15J), O24(H24E), O72(H72), O33(H33), O27(H27K), O78(H78), O75(H75),
 O36(H36), O39(H39A), O66(H66A), O48(H48), O6(H6), O69(H69), O57(H57), O12(H12),
  O60(H60), O30(H30), O51(H51), O45(H45)
;
_olex2_date_sample_data_collection 2016-01-13
_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
- Detector area scaling
;