Exploiting Carbonyl Groups to Control Intermolecular Rhodium-Catalyzed Alkene and Alkyne Hydroacylation.
Coxon, Thomas J.; Fernández, Maitane; Barwick-Silk, James; McKay, Alasdair I.; Britton, Louisa E.; Weller, Andrew S.; Willis, Michael C.; Journal of the American Chemical Society 139 (2017) 10142–10149; doi:10.1021/jacs.7b05713

data_4131480
_publ_section_title
;
 Exploiting Carbonyl Groups to Control Intermolecular Rhodium-Catalyzed
 Alkene and Alkyne Hydroacylation.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10142
_journal_page_last               10149
_journal_paper_doi               10.1021/jacs.7b05713
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C50 H49 N O4 P2 Rh, C32 H12 B F24'
_chemical_formula_sum            'C82 H61 B F24 N O4 P2 Rh'
_chemical_formula_weight         1755.97
_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             2017-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                76.4510(10)
_cell_angle_beta                 83.4360(10)
_cell_angle_gamma                69.5140(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8242(2)
_cell_length_b                   16.9411(3)
_cell_length_c                   19.1569(3)
_cell_measurement_reflns_used    51199
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.3180
_cell_measurement_theta_min      3.7690
_cell_volume                     3787.85(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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    -48.00  23.00   1.00    1.00    --  -41.65  37.00  90.00   71
  2  \w    -48.00   9.00   1.00    1.00    --  -41.65  37.00  30.00   57
  3  \w    -30.00  17.00   1.00    1.00    --  -41.65  37.00-120.00   47
  4  \w    -91.00  -2.00   1.00    1.00    --  -41.65 125.00  90.00   89
  5  \w   -102.00 -26.00   1.00    1.00    --  -41.65 -37.00-120.00   76
  6  \w     53.00  94.00   1.00    1.00    --   41.65-125.00 -30.00   41
  7  \w     79.00 120.00   1.00    4.00    --  111.00-125.00 -30.00   41
  8  \w     95.00 121.00   1.00    4.00    --  111.00-125.00   0.00   26
  9  \w     91.00 141.00   1.00    4.00    --  111.00 -77.00 -30.00   50
 10  \w     94.00 155.00   1.00    4.00    --  111.00 -15.00   0.00   61
 11  \w     87.00 138.00   1.00    4.00    --  111.00 -77.00 120.00   51
 12  \w     94.00 121.00   1.00    4.00    --  111.00-125.00 120.00   27
 13  \w     78.00 103.00   1.00    4.00    --  111.00 -94.00   0.00   25
 14  \w     76.00 109.00   1.00    4.00    --  111.00 -94.00 -60.00   33
 15  \w     86.00 118.00   1.00    4.00    --  111.00-125.00 -90.00   32
 16  \w     74.00 120.00   1.00    4.00    --  111.00-125.00-180.00   46
 17  \w     57.00  86.00   1.00    4.00    --  111.00 -45.00-150.00   29
 18  \w     49.00 134.00   1.00    4.00    --  111.00 -61.00 -90.00   85
 19  \w     72.00 173.00   1.00    4.00    --  111.00  15.00 -90.00  101
 20  \w    105.00 158.00   1.00    4.00    --  111.00  30.00-180.00   53
 21  \w     56.00  82.00   1.00    4.00    --  111.00-125.00   0.00   26
 22  \w     44.00  70.00   1.00    4.00    --  111.00-125.00 -30.00   26
 23  \w     40.00  97.00   1.00    4.00    --  111.00-125.00 -60.00   57
 24  \w     40.00  71.00   1.00    4.00    --  111.00 -45.00  60.00   31
 25  \w     45.00  97.00   1.00    4.00    --  111.00 -45.00  90.00   52
 26  \w     65.00  90.00   1.00    4.00    --  111.00 -45.00 120.00   25
 27  \w     67.00  98.00   1.00    4.00    --  111.00 -45.00 150.00   31
 28  \w     57.00  87.00   1.00    4.00    --  111.00 -94.00 120.00   30
 29  \w     56.00 121.00   1.00    4.00    --  111.00-125.00  90.00   65
 30  \w     48.00  76.00   1.00    4.00    --  111.00 -45.00  30.00   28
 31  \w     41.00  80.00   1.00    4.00    --  111.00 -45.00   0.00   39
 32  \w     41.00  84.00   1.00    4.00    --  111.00 -30.00 -60.00   43
 33  \w     33.00  87.00   1.00    4.00    --  111.00 -15.00   0.00   54
 34  \w     42.00  90.00   1.00    4.00    --  111.00 -30.00 120.00   48
 35  \w     33.00  59.00   1.00    4.00    --  111.00 -94.00   0.00   26
 36  \w     32.00 154.00   1.00    4.00    --  111.00 -15.00-120.00  122
 37  \w     10.00  60.00   1.00    1.00    --   41.65  77.00-180.00   50
 38  \w     -8.00  17.00   1.00    1.00    --   34.00 102.00 -85.63   25
 39  \w      2.00  27.00   1.00    1.00    --   38.00  90.00  70.37   25
 40  \w   -114.00 -80.00   1.00    1.00    --  -41.65 -37.00  60.00   34
 41  \w    -49.00  10.00   1.00    1.00    --  -41.65  37.00 -30.00   59
 42  \w   -114.00 -53.00   1.00    1.00    --  -41.65 -37.00 -30.00   61
 43  \w    -64.00 -19.00   1.00    1.00    --  -41.65 -37.00  60.00   45
 44  \w    -48.00 -21.00   1.00    1.00    --  -41.65 -37.00 -30.00   27
 45  \w     17.00  42.00   1.00    1.00    --   50.00  82.00 -23.76   25
 46  \w     19.00  44.00   1.00    1.00    --   50.00  81.00 -70.60   25
 47  \w     22.00  47.00   1.00    1.00    --   54.00  78.00-127.76   25
 48  \w     22.00  47.00   1.00    1.00    --   54.00  78.00  35.82   25
 49  \w     22.00  47.00   1.00    1.00    --   54.00  78.00  92.44   25
 50  \w     22.00  48.00   1.00    1.00    --   54.00  78.00 137.51   26
 51  \w     35.00  66.00   1.00    1.00    --   66.00  75.00 112.71   31
 52  \w     35.00  61.00   1.00    1.00    --   66.00  75.00 -31.83   26
 53  \w     39.00  68.00   1.00    1.00    --   70.00  77.00-135.57   29
 54  \w    118.00 143.00   1.00    1.00    --   70.00  76.00  -7.85   25
 55  \w     39.00  65.00   1.00    1.00    --   70.00  76.00  -7.85   26
 56  \w     40.00  66.00   1.00    1.00    --   70.00  77.00 137.70   26
 57  \w     39.00  65.00   1.00    1.00    --   70.00  77.00-101.05   26
 58  \w     39.00  72.00   1.00    1.00    --   70.00  75.00 -69.99   33
 59  \w     39.00 103.00   1.00    1.00    --   70.00  76.00 172.22   64
 60  \w     39.00  65.00   1.00    1.00    --   70.00  77.00  25.97   26
 61  \w     92.00 124.00   1.00    1.00    --   70.00  75.00  61.09   32
 62  \w     39.00  82.00   1.00    1.00    --   70.00  75.00  61.09   43
 63  \w     80.00 106.00   1.00    4.00    --  111.00  77.00  60.00   26
 64  \w     80.00 107.00   1.00    4.00    --  111.00  77.00 150.00   27
 65  \w    132.00 158.00   1.00    4.00    --  111.00  77.00 -60.00   26
 66  \w     80.00 113.00   1.00    4.00    --  111.00  77.00-180.00   33
 67  \w    117.00 143.00   1.00    4.00    --  111.00  77.00  60.00   26
 68  \w     80.00 106.00   1.00    4.00    --  111.00  77.00 -90.00   26
 69  \w    121.00 147.00   1.00    4.00    --  111.00  77.00  30.00   26
 70  \w     84.00 115.00   1.00    4.00    --  111.00  61.00 150.00   31
 71  \w     80.00 120.00   1.00    4.00    --  111.00  77.00  30.00   40
 72  \w     80.00 129.00   1.00    4.00    --  111.00  77.00 -60.00   49
 73  \w     80.00 118.00   1.00    4.00    --  111.00  77.00-120.00   38
 74  \w     83.00 126.00   1.00    4.00    --  111.00  61.00 -60.00   43
 75  \w     81.00 106.00   1.00    4.00    --  111.00  77.00 120.00   25
 76  \w     84.00 149.00   1.00    4.00    --  111.00  61.00 120.00   65
 77  \w     85.00 168.00   1.00    4.00    --  111.00  61.00 -30.00   83
 78  \w    119.00 145.00   1.00    4.00    --  111.00  77.00  90.00   26
 79  \w     80.00 110.00   1.00    4.00    --  111.00  77.00  90.00   30
 80  \w     83.00 165.00   1.00    4.00    --  111.00  61.00  60.00   82
 81  \w    119.00 145.00   1.00    4.00    --  111.00  61.00  90.00   26
 82  \w     83.00 111.00   1.00    4.00    --  111.00  61.00  90.00   28
 83  \w     80.00 106.00   1.00    4.00    --  111.00  77.00 -30.00   26
 84  \w     84.00 134.00   1.00    4.00    --  111.00  61.00  30.00   50
 85  \w     83.00 109.00   1.00    4.00    --  111.00  61.00-120.00   26
 86  \w     81.00 107.00   1.00    4.00    --  111.00  70.00-146.00   26
 87  \w     83.00 146.00   1.00    4.00    --  111.00  61.00 -90.00   63
 88  \w     83.00 177.00   1.00    4.00    --  111.00  61.00   0.00   94
 89  \w     80.00 126.00   1.00    4.00    --  111.00  77.00   0.00   46
 90  \w     83.00 121.00   1.00    4.00    --  111.00  61.00-180.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0921741000
_diffrn_orient_matrix_UB_12      -0.0452697000
_diffrn_orient_matrix_UB_13      0.0551593000
_diffrn_orient_matrix_UB_21      0.0598528000
_diffrn_orient_matrix_UB_22      0.0648666000
_diffrn_orient_matrix_UB_23      -0.0349614000
_diffrn_orient_matrix_UB_31      -0.0662396000
_diffrn_orient_matrix_UB_32      0.0599668000
_diffrn_orient_matrix_UB_33      0.0508571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            89642
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.371
_diffrn_reflns_theta_min         3.682
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         15768
_refine_ls_number_restraints     723
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0373P)^2^+2.1776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15179
_reflns_number_total             15768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05713_si_001.cif
_cod_data_source_block           083aim16
_cod_database_code               4131480
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Rh1 P2 O4 B1 N1 C82 F24 H61'
_chemical_oxdiff_usercomment     ' '
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F15-F13 \\sim F15-F14 \\sim F13-F14 \\sim F15A-F14A \\sim F15A-F13A \\sim
F14A-F13A
 with sigma of 0.04
 C73-F15 \\sim C73-F13 \\sim C73-F14 \\sim C73-F15A \\sim C73-F14A \\sim
C73-F13A
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F10A-F11A \\sim F10A-F12A \\sim
F11A-F12A
 with sigma of 0.04
 C66-F10 \\sim C66-F11 \\sim C66-F12 \\sim C66-F10A \\sim C66-F11A \\sim
C66-F12A
 with sigma of 0.02
 F2-F3 \\sim F2-F1 \\sim F3-F1 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.04
 C57-F2 \\sim C57-F3 \\sim C57-F1 \\sim C57-F1A \\sim C57-F2A \\sim C57-F3A
 with sigma of 0.02
 F24-F23 \\sim F24-F22 \\sim F23-F22 \\sim F22A-F24A \\sim F22A-F23A \\sim
F24A-F23A
 with sigma of 0.04
 C82-F24 \\sim C82-F23 \\sim C82-F22 \\sim C82-C79 \\sim C82-F22A \\sim
C82-F24A \\sim C82-F23A
 with sigma of 0.02
 C45-C44A \\sim C45-C44
 with sigma of 0.02
 C44-C43 \\sim C44A-C43A
 with sigma of 0.02
 C35A-C34A \\sim C36A-C35A \\sim C36-C35 \\sim C35-C34 \\sim C38-C37 \\sim
C39A-C38A \\sim C39-C38 ~
 C38A-C37A \\sim C39-C34 \\sim C39A-C34A \\sim C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 P2-C34 \\sim P2-C34A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C73 \\sim F13 \\sim F15 \\sim F14: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C73 \\sim F14A \\sim F13A \\sim F15A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C66 \\sim F10A \\sim F11A \\sim F12A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C66 \\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C57 \\sim F3A \\sim F1A \\sim F2A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C57 \\sim F1 \\sim F2 \\sim F3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C82 \\sim F22A \\sim F23A \\sim F24A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C82 \\sim F22 \\sim F23 \\sim F24: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C42 \\sim C43 \\sim C44 \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C42 \\sim C43A \\sim C44A \\sim C45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
P2 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
P2 \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C73, F13, F15, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, F14A, F13A, F15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, F10A, F11A, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, F10, F11, F12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, F3A, F1A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, F1, F2, F3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, F22A, F23A, F24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C82, F22, F23, F24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C43, C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C43A, C44A, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, C34, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, C34A, C35A, C36A, C37A, C38A, C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F15A)=Sof(F14A)=Sof(F13A)=1-FVAR(1)
 Sof(F15)=Sof(F13)=Sof(F14)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(3)
 Sof(F2)=Sof(F3)=Sof(F1)=FVAR(3)
 Sof(F22A)=Sof(F24A)=Sof(F23A)=1-FVAR(4)
 Sof(F24)=Sof(F23)=Sof(F22)=FVAR(4)
 Sof(H45C)=Sof(H45D)=Sof(H42C)=Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=
 Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(5)
 Sof(H45A)=Sof(H45B)=Sof(H42A)=Sof(H42B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=FVAR(5)
 Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C39A)=Sof(H39A)=Sof(C35A)=
 Sof(H35A)=Sof(C38A)=Sof(H38A)=Sof(C34A)=1-FVAR(6)
 Sof(C34)=Sof(C39)=Sof(H39)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C38)=
 Sof(H38)=Sof(C37)=Sof(H37)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C45(H45A,H45B), C45(H45C,H45D), C42(H42A,H42B), C42(H42C,
 H42D), C48(H48A,H48B), C50(H50A,H50B), C44(H44A,H44B), C49(H49A,H49B),
 C43(H43A,H43B), C43A(H43C,H43D), C44A(H44C,H44D)
6.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C54(H54), C14(H14), C52(H52), C15(H15), C78(H78), C60(H60),
 C80(H80), C16(H16), C64(H64), C2(H2), C68(H68), C29(H29), C76(H76), C32(H32),
 C31(H31), C72(H72), C6(H6), C30(H30), C9(H9), C10(H10), C62(H62), C11(H11),
 C70(H70), C12(H12), C8(H8), C33(H33), C23(H23), C3(H3), C25(H25), C4(H4),
 C39(H39), C5(H5), C24(H24), C35(H35), C36(H36), C38(H38), C37(H37), C37A(H37A),
  C36A(H36A), C39A(H39A), C35A(H35A), C38A(H38A)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C)
;
_shelx_res_checksum              16434
_shelx_hkl_checksum              65596
_ins_header
;
TITL 083aim16 in P-1 
REM P-1 (#2 in standard setting)
CELL 1.54184  12.824179  16.941072  19.156878  76.4511  83.4357  69.5142
ZERR    2.00   0.000197   0.000271   0.000282   0.0013   0.0012   0.0014
LATT  1
SFAC C H B N O F P Rh
UNIT 164.00 130.00 2.00 2.00 8.00 48.00 4.00 2.00
TREF
HKLF 4
END
;
_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 1.559
_oxdiff_exptl_absorpt_empirical_full_min 0.747