Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design Leads to the Best Performance?
Chotard, Florian; Sivchik, Vasily; Linnolahti, Mikko; Bochmann, Manfred; Romanov, Alexander S.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c01769

data_4003618
_publ_section_title
;
 Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design
 Leads to the Best Performance?
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01769
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H49 Au N2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H53 Au Cl4 N2'
_chemical_formula_weight         924.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.128(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5956(6)
_cell_length_b                   16.5409(6)
_cell_length_c                   12.0346(11)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    140.0(5)
_cell_measurement_theta_max      32.6150
_cell_measurement_theta_min      3.6120
_cell_volume                     1980.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24931
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.638
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         12661
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.5566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                11724
_reflns_number_total             12661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c01769_si_003.cif
_cod_data_source_block           6CAACAuCz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003618
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.501
_shelx_estimated_absorpt_t_min   0.379
_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
2. Restrained distances
 Cl1-C41 = Cl2-C41
 1.7602 with sigma of 0.002
 Cl1-Cl2
 2.9338 with sigma of 0.004
 Cl3B-C42B = Cl4B-C42B
 1.7602 with sigma of 0.002
 Cl3B-Cl4B
 2.9338 with sigma of 0.004
 Cl3A-C42A = Cl4A-C42A
 1.7602 with sigma of 0.002
 Cl3A-Cl4B
 2.9338 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl2)
Uanis(Cl3B) = Uanis(Cl4B)
Uanis(Cl3A) = Uanis(Cl4A)
Uanis(C42A) = Uanis(C42B)
4. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C42B)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C20(H20), C22(H22), C24(H24), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C41(H41A,H41B), C42A(H42A,H42B), C42B(H42C,
 H42D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C37(H37), C38(H38), C39(H39)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_shelx_res_checksum              27339
_shelx_hkl_checksum              31887
_olex2_submission_special_instructions 'No special instructions were received'