Mixed crystal formation of two gold isocyanide complexes with various ratios for continuous tuning of photophysical properties.
Seki, Tomohiro; Toyoshima, Naoki; Ito, Hajime; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2073–2076; doi:10.1039/d0dt00195c

data_7703360
_publ_section_title
;
 Mixed crystal formation of two gold isocyanide complexes with various
 ratios for continuous tuning of photophysical properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2073
_journal_page_last               2076
_journal_paper_doi               10.1039/d0dt00195c
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C20.5 H23 Au F4.5 N1.5 Si)'
_chemical_formula_sum            'C41 H46 Au2 F9 N3 Si2'
_chemical_formula_weight         1201.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-14 deposited with the CCDC.	2020-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1510(3)
_cell_length_b                   13.6446(7)
_cell_length_c                   21.9432(9)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.9650
_cell_measurement_theta_min      3.0010
_cell_volume                     2141.05(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_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_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.868
_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    -32.00  -7.00   0.50    1.32    --   -7.30  26.00-101.00   50
  2  \w    -25.00  72.00   0.50    1.32    --   -7.30  14.00 120.00  194
  3  \w    -97.00 -56.00   0.50    1.32    --   -7.30  14.00 120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426369000
_diffrn_orient_matrix_UB_12      0.0339080000
_diffrn_orient_matrix_UB_13      0.0202129000
_diffrn_orient_matrix_UB_21      -0.0086130000
_diffrn_orient_matrix_UB_22      -0.0342604000
_diffrn_orient_matrix_UB_23      0.0241736000
_diffrn_orient_matrix_UB_31      0.0890871000
_diffrn_orient_matrix_UB_32      -0.0194292000
_diffrn_orient_matrix_UB_33      -0.0073102000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9765
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.962
_diffrn_reflns_theta_min         3.127
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    6.973
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (Rigaku Oxford Diffraction, 2018)
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    1.864
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details
;
 Flack x determined using 1608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.712
_reflns_number_gt                4292
_reflns_number_total             4546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00195c2.cif
_cod_data_source_block           tys-191
_cod_depositor_comments
'Adding full bibliography for 7703359--7703361.cif.'
_cod_database_code               7703360
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'Au F Si N H C'
_shelx_estimated_absorpt_t_max   0.722
_shelx_estimated_absorpt_t_min   0.128
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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(C00N) = Uanis(N0AA)
3. Others
 Fixed Sof: C00N(0.5) F3(0.5) N0AA(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00D(H00D)
4.b Fitted hexagon refined as free rotating group:
 C009(C00A,C00C,C00K,C00L,C00D), C00E(C00B,C00M,C00R,C00N,C00J)
4.c Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C), C00G(H00E,H00F,H00G), C00H(H00H,H00I,H00J), C00I(H00L,
 H00M,H00N), C00P(H00O,H00P,H00Q), C00Q(H00R,H00S,H00T), C00S(H00U,H00V,H00W)
;
_shelx_res_checksum              11610
_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 2.947
_oxdiff_exptl_absorpt_empirical_full_min 0.483