Selenosalicylate; a little-studied heavy-element analogue of the versatile thiosalicylate ligand
Atiga, Simeon; Saunders, Graham C.; Henderson, William; RSC Advances 14 (2024) 12323–12336; doi:10.1039/D4RA00926F

data_7248433
_publ_section_title
;
 Selenosalicylate; a little-studied heavy-element analogue of the
 versatile thiosalicylate ligand
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              12323
_journal_page_last               12336
_journal_paper_doi               10.1039/D4RA00926F
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C34 H36 O4 Ru2 Se2'
_chemical_formula_sum            'C34 H36 O4 Ru2 Se2'
_chemical_formula_weight         868.711
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-10-05 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.070(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5935(3)
_cell_length_b                   12.8922(3)
_cell_length_c                   12.4357(5)
_cell_measurement_reflns_used    4558
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.2710
_cell_measurement_theta_min      3.3980
_cell_volume                     1477.96(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.7110
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9739
_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    -65.00  34.00   1.00    1.00    --  -40.05  38.00 -60.00   99
  2  \w     18.00 114.00   1.00    1.00    --   40.05  38.00 150.00   96
  3  \w     35.00 132.00   1.00    1.00    --  106.89 -45.00-180.00   97
  4  \w     69.00 158.00   1.00    1.00    --  106.89  15.00 150.00   89
  5  \w     35.00 121.00   1.00    1.00    --  106.89-125.00 120.00   86
  6  \w     50.00 136.00   1.00    1.00    --  106.89 -61.00  60.00   86
  7  \w      7.00 116.00   1.00    1.00    --   40.05  77.00-120.00  109
  8  \w     16.00 114.00   1.00    1.00    --   40.05  38.00  30.00   98
  9  \w     19.00 158.00   1.00    1.00    --  106.89   0.00 -60.00  139
 10  \w     73.00 106.00   1.00    1.00    --  106.89 125.00 120.00   33
 11  \w     54.00 158.00   1.00    1.00    --  106.89  15.00  30.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1547728000
_diffrn_orient_matrix_UB_12      -0.0297958000
_diffrn_orient_matrix_UB_13      -0.0680355000
_diffrn_orient_matrix_UB_21      0.0611369000
_diffrn_orient_matrix_UB_22      -0.0924651000
_diffrn_orient_matrix_UB_23      -0.0508208000
_diffrn_orient_matrix_UB_31      -0.0150748000
_diffrn_orient_matrix_UB_32      -0.0695387000
_diffrn_orient_matrix_UB_33      0.0970464000
_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  0.0232
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.9970
_diffrn_reflns_Laue_measured_fraction_max 0.9739
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8600
_diffrn_reflns_point_group_measured_fraction_full 0.9970
_diffrn_reflns_point_group_measured_fraction_max 0.9739
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         73.97
_diffrn_reflns_theta_min         4.80
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.408
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       block
_exptl_crystal_F_000             855.297
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.1676
_refine_diff_density_min         -0.9076
_refine_diff_density_rms         0.1164
_refine_ls_d_res_high            0.8021
_refine_ls_d_res_low             9.2186
_refine_ls_goodness_of_fit_ref   1.0387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0387
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+3.4439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0637
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2683
_reflns_number_total             2912
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ra00926f2.cif
_cod_data_source_block           Crystal323
_cod_original_cell_volume        1477.97(8)
_cod_database_code               7248433
_chemical_oxdiff_formula         C43H36SeO2RuP
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C5(H5), C4(H4), C6(H6), C11(H11), C3(H3), C9(H9)
2.c Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C16(H16a,H16b,H16c), C14(H14a,H14b,H14c)
;
_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 1.785
_oxdiff_exptl_absorpt_empirical_full_min 0.760