Large decanuclear calcium and strontium hydride clusters.
Martin, Johannes; Eyselein, Jonathan; Langer, Jens; Elsen, Holger; Harder, Sjoerd; Chemical communications (Cambridge, England) 56 (2020) 9178–9181; doi:10.1039/d0cc04330c

data_7126809
_publ_section_title
;
 Large decanuclear calcium and strontium hydride clusters.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9178
_journal_page_last               9181
_journal_paper_doi               10.1039/d0cc04330c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         '2(C51 H107 N5 Si2 Sr5), 2(C7 H8), 1[C7H8]'
_chemical_formula_sum            'C123 H238 N10 Si4 Sr10'
_chemical_formula_weight         2845.78
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2019-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2019-12-09 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.4131(14)
_cell_angle_beta                 91.1677(13)
_cell_angle_gamma                110.9442(15)
_cell_formula_units_Z            2
_cell_length_a                   15.0995(3)
_cell_length_b                   18.8526(3)
_cell_length_c                   28.8886(5)
_cell_measurement_reflns_used    34513
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      72.4350
_cell_measurement_theta_min      4.3140
_cell_volume                     7521.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2903
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_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    -69.00  33.00   1.00    5.00    --  -40.36  57.00-180.00  102
  2  \w   -113.00 -12.00   1.00    5.00    --  -40.36 -57.00  30.00  101
  3  \w    -34.00  65.00   1.00    5.00    --   40.36 -38.00-120.00   99
  4  \w     76.00 178.00   1.00   20.00    --  104.57  30.00 -30.00  102
  5  \w     28.00 109.00   1.00   20.00    --  104.57-111.00  90.00   81
  6  \w     76.00 178.00   1.00   20.00    --  104.57  30.00-120.00  102
  7  \w     28.00 133.00   1.00   20.00    --  104.57 -30.00 -90.00  105
  8  \w     32.00 134.00   1.00   20.00    --  104.57 -61.00 150.00  102
  9  \w     28.00 109.00   1.00   20.00    --  104.57-111.00 -60.00   81
 10  \w     28.00 133.00   1.00   20.00    --  104.57 -30.00  30.00  105
 11  \w     22.00 106.00   1.00   20.00    --  104.57 -94.00 150.00   84
 12  \w     28.00 137.00   1.00   20.00    --  104.57 -77.00 -90.00  109
 13  \w   -113.00 -12.00   1.00    5.00    --  -40.36 -57.00 120.00  101
 14  \w    -65.00  34.00   1.00    5.00    --  -40.36  38.00  90.00   99
 15  \w   -113.00 -12.00   1.00    5.00    --  -40.36 -57.00-150.00  101
 16  \w   -113.00 -12.00   1.00    5.00    --  -40.36 -57.00 -60.00  101
 17  \w     75.00 171.00   1.00   20.00    --  104.57  61.00 -30.00   96
 18  \w     75.00 177.00   1.00   20.00    --  104.57  61.00   0.00  102
 19  \w     75.00 177.00   1.00   20.00    --  104.57  61.00 150.00  102
 20  \w     75.00 177.00   1.00   20.00    --  104.57  61.00-180.00  102
 21  \w     52.00 178.00   1.00   20.00    --  104.57  15.00  90.00  126
 22  \w     75.00 177.00   1.00   20.00    --  104.57  61.00 120.00  102
 23  \w     75.00 177.00   1.00   20.00    --  104.57  61.00 -90.00  102
 24  \w     75.00 177.00   1.00   20.00    --  104.57  61.00  90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0415622000
_diffrn_orient_matrix_UB_12      0.0575996000
_diffrn_orient_matrix_UB_13      -0.0327023000
_diffrn_orient_matrix_UB_21      -0.0398138000
_diffrn_orient_matrix_UB_22      -0.0665069000
_diffrn_orient_matrix_UB_23      -0.0434984000
_diffrn_orient_matrix_UB_31      -0.0934078000
_diffrn_orient_matrix_UB_32      0.0154423000
_diffrn_orient_matrix_UB_33      -0.0019283000
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            101674
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.081
_diffrn_reflns_theta_min         3.620
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.048
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1729
_refine_ls_number_reflns         29119
_refine_ls_number_restraints     3528
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+9.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24075
_reflns_number_total             29119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04330c2.cif
_cod_data_source_block           hasj191007c
_cod_depositor_comments
'Adding full bibliography for 7126808--7126809.cif.'
_cod_database_code               7126809
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C123H238N10Si4Sr10
_shelx_estimated_absorpt_t_max   0.752
_shelx_estimated_absorpt_t_min   0.373
_reflns_odcompleteness_completeness 99.67
_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 C(H,H,H,H,H,H) groups
2. Restrained distances
 C72-C70 \\sim C70A-C72A \\sim C70A-C71A \\sim C71-C70 \\sim C64A-C65A \\sim
C65-C64 \\sim C64A-C66A ~
 C66-C64 \\sim C68A-C67A \\sim C68-C67 \\sim C69-C67 \\sim C69A-C67A \\sim
C40A-C42A \\sim C41A-C40A ~
 C34A-C35 \\sim C36A-C34A \\sim C37A-C39A \\sim C38A-C37A \\sim C34-C35 \\sim
C36-C34 \\sim C37-C38 ~
 C39-C37 \\sim C41-C40 \\sim C40-C42
 with sigma of 0.02
 Si3A-C70A \\sim Si3-C70 \\sim Si3-C67 \\sim Si3A-C67A \\sim Si3-C64 \\sim
Si3A-C64A \\sim Si2-C40A ~
 Si2-C40 \\sim Si2-C34A \\sim Si2-C34 \\sim Si2-C37A \\sim Si2-C37
 with sigma of 0.02
 C94A-C96A \\sim C96A-C95A
 with sigma of 0.02
 C118-C112 \\sim C111-C105 \\sim C132-C126 \\sim C119-C125
 with sigma of 0.02
 N8-C102 \\sim N8A-C104 \\sim N8A-C101 \\sim N8-C101 \\sim N10-C94A \\sim
N10-C94 \\sim N10-C95A \\sim N10-
 C95 \\sim N9A-C98A \\sim N9-C98
 with sigma of 0.02
 N10-C96 \\sim N10-C96A \\sim N9-C97 \\sim N9A-C97A \\sim N9-C99 \\sim N9A-C99A
\\sim N8-C100 \\sim N8A-C103
 with sigma of 0.02
 C99-C100 \\sim C99A-C103 \\sim C97-C96 \\sim C97A-C96A
 with sigma of 0.02
3. Restrained planarity
 C126, C127, C131, C132
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Si3 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim
C71 \\sim C72 \\sim Si3A \\sim C64A \\sim C65A \\sim C66A \\sim C67A \\sim C68A
\\sim C69A \\sim C70A \\sim C71A \\sim C72A: within 4A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 4A
C105 \\sim C111 \\sim C119 \\sim C124 \\sim C123 \\sim C122 \\sim C121 \\sim
C120 \\sim C125 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim
C117 \\sim C118: within 4A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 4A
C119 \\sim C124 \\sim C123 \\sim C122 \\sim C121 \\sim C120 \\sim C125 \\sim
C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim C118 \\sim
C127 \\sim C126 \\sim C131 \\sim C130 \\sim C129 \\sim C128 \\sim C132: within
4A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
N10 \\sim C101 \\sim N8 \\sim N9 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim
C98 \\sim C99 \\sim C100 \\sim C102 \\sim N8A \\sim N9A \\sim C94A \\sim C95A
\\sim C96A \\sim C97A \\sim C98A \\sim C99A \\sim C103 \\sim C104: within 4A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 4A
Si2 \\sim C34 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim
C42 \\sim C34A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim
C41A \\sim C42A: within 4A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 4A
5. Rigid body (RIGU) restrains
 C111, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C110, C105, C111, C106, C107, C108, C109
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Si3A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65B)=Sof(H65A)=Sof(H65C)=
 Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67A)=Sof(H67A)=Sof(C68A)=
 Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=
 Sof(H72A)=Sof(H72B)=Sof(H72C)=1-FVAR(1)
 Sof(Si3)=Sof(C64)=Sof(H037)=Sof(C65)=Sof(H03L)=Sof(H03M)=Sof(H03N)=Sof(C66)=
 Sof(H03Z)=Sof(H60)=Sof(H61)=Sof(C67)=Sof(H02O)=Sof(C68)=Sof(H03X)=Sof(H03Y)=
 Sof(H59)=Sof(C69)=Sof(H03U)=Sof(H03V)=Sof(H03W)=Sof(C70)=Sof(H031)=Sof(C71)=
 Sof(H13B)=Sof(H13A)=Sof(H13C)=Sof(C72)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C34A)=Sof(H34A)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=1-FVAR(2)
 Sof(H1AD)=Sof(H1AE)=Sof(H1AF)=Sof(C34)=Sof(H6A)=Sof(C36)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=Sof(C37)=Sof(H0AA)=Sof(C38)=Sof(H30)=Sof(H64)=Sof(H65)=Sof(C39)=
 Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C40)=Sof(H2A)=Sof(C41)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C42)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C127)=Sof(H127)=Sof(C126)=Sof(C131)=Sof(H131)=Sof(C130)=Sof(H130)=
 Sof(C129)=Sof(H129)=Sof(C128)=Sof(H128)=Sof(C132)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=1-FVAR(3)
 Sof(C119)=Sof(C124)=Sof(H2BA)=Sof(C123)=Sof(H3BA)=Sof(C122)=Sof(H4BA)=
 Sof(C121)=Sof(H5BA)=Sof(C120)=Sof(H6BA)=Sof(C125)=Sof(H7BA)=Sof(H7BB)=
 Sof(H7BC)=FVAR(3)
 Sof(C112)=Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=Sof(H115)=
 Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=Sof(C118)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=1-FVAR(4)
 Sof(C106)=Sof(H31)=Sof(C107)=Sof(H32)=Sof(C108)=Sof(H033)=Sof(C109)=Sof(H33)=
 Sof(C110)=Sof(H34)=Sof(C105)=Sof(C111)=Sof(H35)=Sof(H62)=Sof(H63)=FVAR(4)
 Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(N8A)=Sof(N9A)=Sof(C94A)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95A)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C96A)=Sof(H96A)=
 Sof(H96B)=Sof(C97A)=Sof(H97A)=Sof(H97B)=Sof(C98A)=Sof(H98A)=Sof(H98B)=
 Sof(H98C)=Sof(C99A)=Sof(H99A)=Sof(H99B)=Sof(C103)=Sof(H10G)=Sof(H10H)=
 Sof(C104)=Sof(H10I)=Sof(H10J)=Sof(H10K)=1-FVAR(5)
 Sof(H01G)=Sof(H01H)=Sof(H01J)=Sof(N8)=Sof(N9)=Sof(C94)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C95)=Sof(H7CA)=Sof(H7CB)=Sof(H7CC)=Sof(C96)=Sof(H6CA)=Sof(H6CB)=
 Sof(C97)=Sof(H5A)=Sof(H5B)=Sof(C98)=Sof(H01N)=Sof(H01O)=Sof(H01P)=Sof(C99)=
 Sof(H4CA)=Sof(H4CB)=Sof(C100)=Sof(H03A)=Sof(H03B)=Sof(C102)=Sof(H03O)=
 Sof(H03P)=Sof(H03Q)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C28(H28), C31(H31A), C34(H6A),
  C37(H0AA), C40(H2A), C34A(H34A), C37A(H37A), C40A(H40A), C58(H58), C61(H61A),
 C79(H79), C82(H82), C85(H85), C88(H88), C91(H91), C64(H037), C67(H02O),
 C70(H031), C64A(H64A), C67A(H67A), C70A(H70A)
7.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B), C48(H48A,H48B), C49(H49A,H49B), C96(H6CA,
 H6CB), C97(H5A,H5B), C99(H4CA,H4CB), C100(H03A,H03B), C96A(H96A,H96B),
 C97A(H97A,H97B), C99A(H99A,H99B), C103(H10G,H10H)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C24(H24), C25(H25), C26(H26), C54(H54), C55(H55),
 C56(H56), C75(H75), C76(H76), C77(H77), C106(H31), C107(H32), C108(H033),
 C109(H33), C110(H34), C124(H2BA), C123(H3BA), C122(H4BA), C121(H5BA),
 C120(H6BA), C113(H113), C114(H114), C115(H115), C116(H116), C117(H117),
 C127(H127), C131(H131), C130(H130), C129(H129), C128(H128)
7.d Fitted hexagon refined as free rotating group:
 C106(C107,C108,C109,C110,C105), C119(C124,C123,C122,C121,C120), C112(C113,
 C114,C115,C116,C117), C127(C126,C131,C130,C129,C128)
7.e Idealised Me refined as rotating group:
 C8(H8D,H8E,H8F), C9(H9D,H9E,H9F), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C14(H14A,H14C,H14B), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C35(H1AD,H1AE,H1AF), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C47(H47A,H47B,
 H47C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C36(H8A,H8B,H8C), C38(H30,H64,
 H65), C39(H7AA,H7AB,H7AC), C41(H7A,H7B,H7C), C42(H10A,H10B,H10C), C36A(H36A,
 H36B,H36C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C41A(H41A,H41B,H41C),
 C42A(H42A,H42B,H42C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C101(H01G,H01H,H01J), C101(H10D,H10E,H10F), C65(H03L,H03M,H03N),
 C66(H03Z,H60,H61), C68(H03X,H03Y,H59), C69(H03U,H03V,H03W), C71(H13B,H13A,
 H13C), C72(H3AA,H3AB,H3AC), C94(H9A,H9B,H9C), C95(H7CA,H7CB,H7CC), C98(H01N,
 H01O,H01P), C102(H03O,H03P,H03Q), C65A(H65B,H65A,H65C), C66A(H66A,H66B,H66C),
 C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C71A(H71A,H71B,H71C), C72A(H72A,
 H72B,H72C), C94A(H94A,H94B,H94C), C95A(H95A,H95B,H95C), C98A(H98A,H98B,H98C),
 C104(H10I,H10J,H10K), C111(H35,H62,H63), C125(H7BA,H7BB,H7BC), C118(H11D,H11E,
 H11F), C132(H13D,H13E,H13F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-10-07
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.693
_oxdiff_exptl_absorpt_empirical_full_min 0.628