Coinage metal complexes of selenoureas derived from N-heterocyclic carbenes.
Nahra, Fady; Van Hecke, Kristof; Kennedy, Alan R.; Nelson, David J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10671–10684; doi:10.1039/c8dt01506f

data_7046483
_publ_section_title
;
 Coinage metal complexes of selenoureas derived from N-heterocyclic
 carbenes.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10671
_journal_page_last               10684
_journal_paper_doi               10.1039/c8dt01506f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C54 H72 Ag N4 Se2, C H Cl3, N O3'
_chemical_formula_sum            'C55 H73 Ag Cl3 N5 O3 Se2'
_chemical_formula_weight         1224.33
_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_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-22
_audit_creation_method
;
Olex2 1.2
(compiled Aug 10 2017 17:28:52 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.665(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1058(6)
_cell_length_b                   23.5607(6)
_cell_length_c                   19.0856(6)
_cell_measurement_reflns_used    22585
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      75.1000
_cell_measurement_theta_min      2.9000
_cell_volume                     6776.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_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    -71.00  31.00   1.00   10.00    --  -41.80  63.00-106.00  102
  2  \w   -114.00 -12.00   1.00   10.00    --  -41.80 -63.00 116.00  102
  3  \w     80.00 178.00   1.00   30.00    --  109.13  63.00-106.00   98
  4  \w     37.00 139.00   1.00   30.00    --  109.13 -63.00 116.00  102
  5  \w     12.00 114.00   1.00   10.00    --   41.80  63.00-106.00  102
  6  \w     23.00  98.00   1.00   10.00    --   41.80-125.00 -30.00   75
  7  \w     23.00  98.00   1.00   10.00    --   41.80-125.00  60.00   75
  8  \w     36.00 135.00   1.00   30.00    --  109.13 -45.00-120.00   99
  9  \w     80.00 178.00   1.00   30.00    --  109.13  61.00-150.00   98
 10  \w     94.00 178.00   1.00   30.00    --  109.13 125.00  90.00   84
 11  \w     81.00 178.00   1.00   30.00    --  109.13  30.00-180.00   97
 12  \w   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 150.00   99
 13  \w   -118.00  -9.00   1.00   10.00    --  -41.80 -77.00  30.00  109
 14  \w   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 -30.00   99
 15  \w   -118.00  -9.00   1.00   10.00    --  -41.80 -77.00 -60.00  109
 16  \w      1.00  83.00   1.00   10.00    --   41.80 -99.00 120.00   82
 17  \w     26.00  96.00   1.00   30.00    --  109.13 -94.00  60.00   70
 18  \w     56.00 178.00   1.00   30.00    --  109.13  15.00  60.00  122
 19  \w     36.00 121.00   1.00   30.00    --  109.13-125.00 -60.00   85
 20  \w     81.00 178.00   1.00   30.00    --  109.13  30.00 120.00   97
 21  \w     81.00 178.00   1.00   30.00    --  109.13  30.00 -30.00   97
 22  \w   -118.00 -68.00   1.00   10.00    --  -41.80 -77.00  90.00   50
 23  \w   -118.00 -88.00   1.00   10.00    --  -41.80 -77.00-150.00   30
 24  \w   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00 -60.00   99
 25  \w   -116.00 -17.00   1.00   10.00    --  -41.80 -38.00  90.00   99
 26  \w    -30.00  70.00   1.00   10.00    --   41.80 -57.00   0.00  100
 27  \w     80.00 105.00   1.00   30.00    --  109.13  61.00 120.00   25
 28  \w     80.00 178.00   1.00   30.00    --  109.13  61.00  60.00   98
;
_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      -0.0668643000
_diffrn_orient_matrix_UB_12      0.0469047000
_diffrn_orient_matrix_UB_13      -0.0005380000
_diffrn_orient_matrix_UB_21      0.0461485000
_diffrn_orient_matrix_UB_22      0.0076016000
_diffrn_orient_matrix_UB_23      0.0851862000
_diffrn_orient_matrix_UB_31      0.0619437000
_diffrn_orient_matrix_UB_32      0.0449206000
_diffrn_orient_matrix_UB_33      -0.0138650000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97436
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.822
_diffrn_reflns_theta_min         2.932
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       needle
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.144
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         13798
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+13.5676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1832
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9767
_reflns_number_total             13798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01506f2.cif
_cod_data_source_block           fn013b_sq
_cod_depositor_comments
'Adding full bibliography for 7046473--7046483.cif.'
_cod_database_code               7046483
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C55 H73 Ag Cl3 N5 O3 Se2'
_reflns_odcompleteness_completeness 99.95
_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. Uiso/Uaniso restraints and constraints
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C39) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C25(H25), C10(H10), C52(H52), C40(H40), C55(H55), C13(H13), C49(H49),
 C22(H22), C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C30(H30), C20(H20), C2(H2), C29(H29), C34(H34), C6(H6), C19(H19), C3(H3),
 C18(H18), C7(H7), C8(H8), C33(H33), C35(H35), C46(H46), C47(H47), C45(H45)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C42(H42A,
 H42B,H42C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C38(H38A,H38B,H38C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              38732
_shelx_fab_checksum              75019
_olex2_exptl_crystal_mounting_method 'mounted on a nylon loop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 5.243
_oxdiff_exptl_absorpt_empirical_full_min 0.445