Diametric calix[6]arene gold(i) catalysts for intramolecular cyclopropanations of 1,6-dienynes
Giovanardi, Gabriele; Balestri, Davide; Secchi, Andrea; Cera, Gianpiero; Organic & Biomolecular Chemistry  (2022) –; doi:10.1039/D2OB01074G

data_7158801
_publ_section_title
;
 Diametric calix[6]arene gold(i) catalysts for intramolecular
 cyclopropanations of 1,6-dienynes
;
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_paper_doi               10.1039/D2OB01074G
_journal_year                    2022
_chemical_formula_moiety
'C116 H136 Au2 Cl2 N2 O8 P2, 2(C4 H10 O), 6(C7 H8)'
_chemical_formula_sum            'C166 H204 Au2 Cl2 N2 O10 P2'
_chemical_formula_weight         2914.07
_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             2022-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                88.005(2)
_cell_angle_beta                 85.593(2)
_cell_angle_gamma                86.527(2)
_cell_formula_units_Z            1
_cell_length_a                   14.1201(3)
_cell_length_b                   14.4758(3)
_cell_length_c                   18.9307(3)
_cell_measurement_reflns_used    34805
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.6720
_cell_measurement_theta_min      1.8490
_cell_volume                     3849.14(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Photon II'
_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  \f   -339.92  19.48   0.60    8.00  18.37  -1.37 -59.25    --   599
  2  \w    -62.60   0.40   0.60    8.00    --  -21.93  94.56   1.16  105
  3  \w    -62.60   0.40   0.60    8.00    --  -21.93  94.56 145.16  105
  4  \w    -84.01  17.99   0.60    8.00    --   -1.37 -59.25 -51.92  170
  5  \w    -41.36   0.04   0.60    8.00    --   -0.69  94.56 -34.84   69
  6  \w    -62.60   0.40   0.60    8.00    --  -21.93  94.56  73.16  105
  7  \f    -10.27 122.33   0.60    8.00  81.38  -1.37  31.50    --   221
;
_diffrn_measurement_device       'Bruker D8 VENTURE'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0162456000
_diffrn_orient_matrix_UB_12      -0.0278406000
_diffrn_orient_matrix_UB_13      0.0287084000
_diffrn_orient_matrix_UB_21      0.0087676000
_diffrn_orient_matrix_UB_22      0.0404461000
_diffrn_orient_matrix_UB_23      0.0179796000
_diffrn_orient_matrix_UB_31      -0.0469699000
_diffrn_orient_matrix_UB_32      0.0009864000
_diffrn_orient_matrix_UB_33      0.0163117000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103242
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         1.802
_diffrn_source                   microfocus
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_recrystallization_method
'Slow evaporation from toluene/ diethyl ether mixture'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         14588
_refine_ls_number_restraints     627
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0366P)^2^+3.8013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13206
_reflns_number_total             14588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ob01074g2.cif
_cod_data_source_block           C_(AuCl)2
_cod_database_code               7158801
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Others
 Fixed Sof: C93(0.7) H93A(0.7) H93B(0.7) H93C(0.7) C73(0.7) H73A(0.7)
 H73B(0.7) H73C(0.7) C8B(0.3) H8BA(0.3) H8BB(0.3) H8BC(0.3) H31A(0.3) H31B(0.3)
 H31C(0.3) H31D(0.7) H31E(0.7) H31F(0.7) C9B(0.3) H9BA(0.3) H9BB(0.3) H9BC(0.3)
 C7B(0.3) H7BA(0.3) H7BB(0.3) H7BC(0.3) C83(0.7) H83A(0.7) H83B(0.7) H83C(0.7)
 C2T3(0.5) H2T3(0.5) C3T3(0.5) H3T3(0.5) C4T3(0.5) H4T3(0.5) C5T3(0.5)
 H5T3(0.5) C6T3(0.5) H6T3(0.5) C2(0.5) C7TC(0.5) H7TG(0.5) H7TH(0.5) H7TI(0.5)
 C3TC(0.5) H3TC(0.5) C4TC(0.5) H4TC(0.5) C5TC(0.5) H5TC(0.5) C6TC(0.5)
 H6TC(0.5) C1TC(0.5) C2TC(0.5) H2TC(0.5) C9C(0.3) H9CA(0.3) H9CB(0.3) H9CC(0.3)
 C7C(0.3) H7CA(0.3) H7CB(0.3) H7CC(0.3) C8C(0.3) H8CA(0.3) H8CB(0.3) H8CC(0.3)
 C7T3(0.5) H7TD(0.5) H7TE(0.5) H7TF(0.5) C92(0.7) H92A(0.7) H92B(0.7) H92C(0.7)
 C82(0.7) H82A(0.7) H82B(0.7) H82C(0.7) C72(0.7) H72A(0.7) H72B(0.7) H72C(0.7)
 C281(0.7) H27A(0.7) H27B(0.7) C31A(0.3) H30A(0.3) H30B(0.3) C301(0.7)
 H29A(0.7) H29B(0.7) C291(0.7) H28A(0.7) H28B(0.7) C29A(0.3) H28C(0.3)
 H28D(0.3) C28A(0.3) H27C(0.3) H27D(0.3) C311(0.7) H30C(0.7) H30D(0.7)
 C30A(0.3) H29C(0.3) H29D(0.3) C4T2(0.7) H4T2(0.7) C3T2(0.7) H3T2(0.7)
 C2T2(0.7) H2T2(0.7) C1T2(0.7) C6T2(0.7) H6T2(0.7) C5T2(0.7) H5T2(0.7)
 C7T2(0.7) H7TJ(0.7) H7TK(0.7) H7TL(0.7) C1TB(0.3) C6TB(0.3) H6TB(0.3)
 C5TB(0.3) H5TB(0.3) C4TB(0.3) H4TB(0.3) C3TB(0.3) H3TB(0.3) C2TB(0.3)
 H2TB(0.3) C7TB(0.3) H7TM(0.3) H7TN(0.3) H7TO(0.3)
 Fixed Uiso: H22(0.055) H21(0.049) H191(0.058) H41(0.046) H42(0.06) H43(0.057)
 HM1A(0.055) HM1B(0.055) H141(0.05) HM1C(0.057) HM1D(0.057) H30(0.062)
 H151(0.062) H201(0.077) H81(0.07) H23(0.057) HM2A(0.071) HM2B(0.071)
 H111(0.066) H231(0.077) H211(0.079) H01A(0.094) H01B(0.094) H01C(0.094)
 H161(0.072) H10A(0.104) H10B(0.104) H10C(0.104) H24A(0.073) H24B(0.073)
 H171(0.074) H91(0.091) H221(0.087) H101(0.09) H2EA(0.105) H2EB(0.105)
 H4T1(0.135) H25A(0.11) H25B(0.11) H6T1(0.123) H5T1(0.126) H3EA(0.131)
 H3EB(0.131) H26C(0.142) H26D(0.142) H26A(0.142) H26B(0.142) H1EA(0.172)
 H1EB(0.172) H1EC(0.172) H4EA(0.185) H4EB(0.185) H4EC(0.185) H93A(0.133)
 H93B(0.133) H93C(0.133) H73A(0.127) H73B(0.127) H73C(0.127) H3T1(0.142)
 H2T1(0.136) H8BA(0.177) H8BB(0.177) H8BC(0.177) H31A(0.206) H31B(0.206)
 H31C(0.206) H31D(0.206) H31E(0.206) H31F(0.206) H9BA(0.177) H9BB(0.177)
 H9BC(0.177) H7BA(0.177) H7BB(0.177) H7BC(0.177) H83A(0.156) H83B(0.156)
 H83C(0.156) H7TA(0.204) H7TB(0.204) H7TC(0.204) H2T3(0.166) H3T3(0.168)
 H4T3(0.169) H5T3(0.167) H6T3(0.166) H7TG(0.217) H7TH(0.217) H7TI(0.217)
 H3TC(0.169) H4TC(0.167) H5TC(0.168) H6TC(0.167) H2TC(0.167) H9CA(0.133)
 H9CB(0.133) H9CC(0.133) H7CA(0.173) H7CB(0.173) H7CC(0.173) H8CA(0.145)
 H8CB(0.145) H8CC(0.145) H7TD(0.21) H7TE(0.21) H7TF(0.21) H92A(0.177)
 H92B(0.177) H92C(0.177) H82A(0.177) H82B(0.177) H82C(0.177) H72A(0.177)
 H72B(0.177) H72C(0.177) H27A(0.144) H27B(0.144) H30A(0.162) H30B(0.162)
 H29A(0.155) H29B(0.155) H28A(0.154) H28B(0.154) H28C(0.156) H28D(0.156)
 H27C(0.156) H27D(0.156) H30C(0.154) H30D(0.154) H29C(0.159) H29D(0.159)
 H4T2(0.169) H3T2(0.17) H2T2(0.17) H6T2(0.166) H5T2(0.17) H7TJ(0.229)
 H7TK(0.229) H7TL(0.229) H6TB(0.145) H5TB(0.146) H4TB(0.144) H3TB(0.142)
 H2TB(0.141) H7TM(0.185) H7TN(0.185) H7TO(0.185)
 Fixed X: H22(0.3211) H21(0.7378) H191(0.7463) H41(0.494) H42(0.1865)
 H43(0.5383) HM1A(0.741) HM1B(0.6454) H141(0.5987) HM1C(0.3547) HM1D(0.3418)
 H30(0.6488) H151(0.4637) H201(0.8608) H81(0.7416) H23(0.6366) HM2A(0.18)
 HM2B(0.1465) H111(0.8662) H231(0.9444) H211(1.016) H01A(0.3866) H01B(0.4396)
 H01C(0.4064) H161(0.423) H10A(0.9105) H10B(0.9453) H10C(0.8834) H24A(0.5119)
 H24B(0.416) H171(0.5141) H91(0.8448) H221(1.0584) H101(0.9079) H2EA(0.9244)
 H2EB(0.8883) H4T1(0.2144) H25A(0.4339) H25B(0.3398) H6T1(-0.0362) H5T1(0.1058)
 H3EA(1.006) H3EB(0.9692) H26C(0.3414) H26D(0.4061) H26A(0.4145) H26B(0.3239)
 H1EA(0.7908) H1EB(0.7343) H1EC(0.7659) H4EA(1.0128) H4EB(0.9432) H4EC(0.8999)
 H93A(0.3917) H93B(0.3445) H93C(0.4176) H73A(0.4967) H73B(0.3892) H73C(0.4363)
 H3T1(0.188) H2T1(0.0468) H8BA(0.1374) H8BB(0.1778) H8BC(0.2391) H31A(-0.0896)
 H31B(-0.0175) H31C(-0.0065) H31D(-0.0115) H31E(-0.0821) H31F(-0.0315)
 H9BA(0.2265) H9BB(0.2036) H9BC(0.1278) H7BA(0.3824) H7BB(0.3343) H7BC(0.3638)
 H83A(0.5376) H83B(0.4537) H83C(0.5577) H7TA(-0.1314) H7TB(-0.1405) H7TC(-
 0.085) H2T3(0.0575) H3T3(-0.0819) H4T3(-0.0809) H5T3(0.0594) H6T3(0.1988)
 H7TG(0.2215) H7TH(0.1343) H7TI(0.2259) H3TC(-0.0688) H4TC(0.0184) H5TC(0.181)
 H6TC(0.2565) H2TC(0.0067) H9CA(0.3948) H9CB(0.3956) H9CC(0.3391) H7CA(0.4181)
 H7CB(0.4921) H7CC(0.53) H8CA(0.473) H8CB(0.4382) H8CC(0.5495) H7TD(0.2583)
 H7TE(0.2788) H7TF(0.2326) H92A(0.339) H92B(0.2648) H92C(0.2326) H82A(0.0963)
 H82B(0.1387) H82C(0.128) H72A(0.2919) H72B(0.3084) H72C(0.3761) H27A(0.2188)
 H27B(0.2835) H30A(0.0379) H30B(0.0072) H29A(0.1671) H29B(0.1375) H28A(0.2035)
 H28B(0.2794) H28C(0.1881) H28D(0.1848) H27C(0.3023) H27D(0.3122) H30C(0.0649)
 H30D(0.0392) H29C(0.161) H29D(0.1325) H4T2(0.5579) H3T2(0.5408) H2T2(0.6048)
 H6T2(0.703) H5T2(0.639) H7TJ(0.7524) H7TK(0.6963) H7TL(0.6439) H6TB(0.5802)
 H5TB(0.6764) H4TB(0.7392) H3TB(0.7057) H2TB(0.6095) H7TM(0.4828) H7TN(0.4779)
 H7TO(0.5581)
 Fixed Y: H22(0.4724) H21(0.5642) H191(0.3289) H41(0.4543) H42(0.2967)
 H43(0.8059) HM1A(0.7262) HM1B(0.7916) H141(0.4871) HM1C(0.6219) HM1D(0.6455)
 H30(0.2158) H151(0.4519) H201(0.3235) H81(0.2281) H23(0.7191) HM2A(0.4321)
 HM2B(0.3375) H111(0.214) H231(0.408) H211(0.3578) H01A(0.4772) H01B(0.5079)
 H01C(0.5838) H161(0.3002) H10A(0.6994) H10B(0.6445) H10C(0.7404) H24A(0.8222)
 H24B(0.7697) H171(0.1818) H91(0.104) H221(0.3966) H101(0.0987) H2EA(0.3601)
 H2EB(0.4672) H4T1(0.7061) H25A(0.9224) H25B(0.8658) H6T1(0.6858) H5T1(0.6194)
 H3EA(0.3846) H3EB(0.491) H26C(1.0116) H26D(0.953) H26A(0.9732) H26B(1.0018)
 H1EA(0.3761) H1EB(0.4289) H1EC(0.3213) H4EA(0.456) H4EB(0.3724) H4EC(0.477)
 H93A(0.7765) H93B(0.8519) H93C(0.8824) H73A(0.7386) H73B(0.7745) H73C(0.688)
 H3T1(0.8608) H2T1(0.9322) H8BA(0.2322) H8BB(0.1936) H8BC(0.1768) H31A(0.8909)
 H31B(0.9384) H31C(0.8313) H31D(0.8258) H31E(0.8979) H31F(0.9245) H9BA(0.4267)
 H9BB(0.3342) H9BC(0.3799) H7BA(0.2657) H7BB(0.2186) H7BC(0.3236) H83A(0.9427)
 H83B(0.9316) H83C(0.8853) H7TA(0.8227) H7TB(0.8827) H7TC(0.9209) H2T3(1.0708)
 H3T3(1.1385) H4T3(1.1936) H5T3(1.1809) H6T3(1.1132) H7TG(1.0976) H7TH(1.0333)
 H7TI(0.9944) H3TC(1.1552) H4TC(1.1557) H5TC(1.1119) H6TC(1.0675) H2TC(1.1108)
 H9CA(0.8165) H9CB(0.7213) H9CC(0.8119) H7CA(0.8317) H7CB(0.7435) H7CC(0.8454)
 H8CA(0.9356) H8CB(0.9535) H8CC(0.9416) H7TD(1.0008) H7TE(1.1034) H7TF(1.0333)
 H92A(0.3627) H92B(0.3012) H92C(0.4036) H82A(0.3267) H82B(0.2293) H82C(0.2451)
 H72A(0.1916) H72B(0.1793) H72C(0.2421) H27A(0.9032) H27B(0.8432) H30A(0.8481)
 H30B(0.9565) H29A(0.8596) H29B(0.9595) H28A(1.0258) H28B(0.9767) H28C(0.8822)
 H28D(0.9929) H27C(0.97) H27D(0.8624) H30C(0.8858) H30D(0.9892) H29C(0.8757)
 H29D(0.9843) H4T2(1.1116) H3T2(1.1418) H2T2(1.0353) H6T2(0.8684) H5T2(0.9749)
 H7TJ(0.9087) H7TK(0.8231) H7TL(0.8984) H6TB(1.07) H5TB(0.9405) H4TB(0.837)
 H3TB(0.863) H2TB(0.9925) H7TM(1.1441) H7TN(1.1083) H7TO(1.1764)
 Fixed Z: H22(0.3408) H21(0.1845) H191(0.6035) H41(0.2629) H42(0.2298)
 H43(0.0608) HM1A(0.1503) HM1B(0.159) H141(0.5319) HM1C(0.2911) HM1D(0.2092)
 H30(0.4916) H151(0.6056) H201(0.6868) H81(0.2321) H23(-0.1318) HM2A(0.0745)
 HM2B(0.1117) H111(0.4529) H231(0.4519) H211(0.6521) H01A(0.0394) H01B(0.1058)
 H01C(0.048) H161(0.6222) H10A(-0.0087) H10B(0.0604) H10C(0.0681) H24A(0.2569)
 H24B(0.2771) H171(0.5654) H91(0.2635) H221(0.5348) H101(0.3727) H2EA(0.0732)
 H2EB(0.0722) H4T1(0.1096) H25A(0.1774) H25B(0.1887) H6T1(0.2229) H5T1(0.1702)
 H3EA(0.1743) H3EB(0.1695) H26C(0.2512) H26D(0.3052) H26A(0.2888) H26B(0.2471)
 H1EA(0.0142) H1EB(0.0789) H1EC(0.0876) H4EA(0.277) H4EB(0.2854) H4EC(0.2809)
 H93A(0.0118) H93B(-0.0407) H93C(0.0135) H73A(-0.1653) H73B(-0.1441) H73C(-
 0.1018) H3T1(0.0986) H2T1(0.1425) H8BA(0.3285) H8BB(0.4012) H8BC(0.3276)
 H31A(0.4187) H31B(0.4627) H31C(0.4516) H31D(0.4416) H31E(0.4063) H31F(0.4729)
 H9BA(0.4224) H9BB(0.4676) H9BC(0.4162) H7BA(0.3411) H7BB(0.4116) H7BC(0.4119)
 H83A(-0.0808) H83B(-0.1316) H83C(-0.1517) H7TA(0.2526) H7TB(0.1806)
 H7TC(0.2431) H2T3(-0.0225) H3T3(0.0335) H4T3(0.1482) H5T3(0.2069) H6T3(0.1509)
 H7TG(-0.0455) H7TH(-0.0513) H7TI(-0.0124) H3TC(0.1221) H4TC(0.2223)
 H5TC(0.2135) H6TC(0.1046) H2TC(0.0131) H9CA(0.0189) H9CB(-0.0217) H9CC(-
 0.0512) H7CA(-0.1636) H7CB(-0.1631) H7CC(-0.1739) H8CA(-0.0133) H8CB(-0.0913)
 H8CC(-0.0799) H7TD(0.0609) H7TE(0.0318) H7TF(-0.0174) H92A(0.4209)
 H92B(0.4667) H92C(0.4399) H82A(0.3804) H82B(0.4103) H82C(0.3271) H72A(0.3039)
 H72B(0.3865) H72C(0.3359) H27A(0.2726) H27B(0.3253) H30A(0.3351) H30B(0.3351)
 H29A(0.4274) H29B(0.4584) H28A(0.3482) H28B(0.3978) H28C(0.2784) H28D(0.2853)
 H27C(0.3715) H27D(0.3517) H30C(0.3386) H30D(0.364) H29C(0.4083) H29D(0.4023)
 H4T2(0.272) H3T2(0.3931) H2T2(0.475) H6T2(0.3147) H5T2(0.2328) H7TJ(0.4738)
 H7TK(0.4508) H7TL(0.5026) H6TB(0.4765) H5TB(0.5088) H4TB(0.4227) H3TB(0.3042)
 H2TB(0.2719) H7TM(0.3975) H7TN(0.3189) H7TO(0.3354)
;
_shelx_res_checksum              16674
_olex2_exptl_crystal_mounting_method CryoLoop
_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 1.915
_oxdiff_exptl_absorpt_empirical_full_min 0.669