Synthesis, structure and photophysical properties of a 2D network with gold dicyanide donors coordinated to aza[5]helicene viologen acceptors.
Patel, Ealin N.; Arthur, Robert B.; Nicholas, Aaron D.; Reinheimer, Eric W.; Omary, Mohammad A.; Brichacek, Matthew; Patterson, Howard H.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10288–10297; doi:10.1039/c9dt01823a

data_7700275
_publ_section_title
;
 Synthesis, structure and photophysical properties of a 2D network with
 gold dicyanide donors coordinated to aza[5]helicene viologen acceptors.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10288
_journal_page_last               10297
_journal_paper_doi               10.1039/c9dt01823a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C22 H18 N2, 2(C2 Au N2)'
_chemical_formula_sum            'C26 H18 Au2 N6'
_chemical_formula_weight         808.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2017-05-24
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2017-06-25 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.977(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.7875(4)
_cell_length_b                   12.4750(3)
_cell_length_c                   28.7102(8)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9740
_cell_measurement_theta_min      3.5430
_cell_volume                     4935.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'HyPix-6000HE HPC detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_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    -68.00  17.00   0.50  103.00    --   -6.12 -77.00 120.00  170
  2  \w    -26.00  19.00   0.50  103.00    --   -6.12 -99.00   0.00   90
  3  \w    -65.00  13.00   0.50  103.00    --    5.03 -19.00-150.00  156
  4  \w    -25.00   0.00   0.50  103.00    --   -6.12 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0086297000
_diffrn_orient_matrix_UB_12      -0.0123842000
_diffrn_orient_matrix_UB_13      -0.0238980000
_diffrn_orient_matrix_UB_21      0.0455026000
_diffrn_orient_matrix_UB_22      0.0227132000
_diffrn_orient_matrix_UB_23      -0.0052793000
_diffrn_orient_matrix_UB_31      0.0224854000
_diffrn_orient_matrix_UB_32      -0.0506027000
_diffrn_orient_matrix_UB_33      0.0035040000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4339
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.903
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.1759
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.057
_refine_diff_density_max         2.9035
_refine_diff_density_min         -2.7702
_refine_diff_density_rms         0.4036
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             6.0951
_refine_ls_goodness_of_fit_ref   1.0088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4338
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.0073
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+841.4532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                4082
_reflns_number_total             4338
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt01823a2.cif
_cod_data_source_block           maine_1_20170512
_cod_depositor_comments          'Adding full bibliography for 7700275.cif.'
_cod_database_code               7700275
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'Au C H N'
_diffrn_oxdiff_ac3_digest_frames
;
016ea2cee65c6d3e9da7d8f9565c74bd250046651a3
;
_diffrn_oxdiff_ac3_digest_hkl
;
01edcee4570728db125373789df14b31dcce54
;
_reflns_odcompleteness_completeness 99.51
_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
C9 \\sim C8: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N1 \\sim C1: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) = Uanis(C11)
Uanis(C25) = Uanis(C26)
Uanis(C19) = Uanis(C10)
Uanis(C21) = Uanis(C7)
Uanis(C11) = Uanis(C2)
Uanis(C2) = Uanis(C1)
3. Rigid body (RIGU) restrains
 C9, N5, C5, C26, C6, H5a, H5b, H5c, C21, C25, C7, H6, C20, C22, C24, H25, C8,
 C19, C23, H22, H24, H8, C18, C10, H23, H9, C17, C13, C11, H17, C16, N6, C14,
 H11, C15, H16, C12, H14, H15, H12a, H12b, H12c, N5, C5, N5, C26, N5, C6, C5,
 H5a, C5, H5b, C5, H5c, C26, C21, C25, C26, C6, C7, C6, H6, C21, C20, C22, C21,
 C25, C24, C25, H25, C20, C7, C8, C7, C19, C20, C22, C23, C22, H22, C24, C23,
 C24, H24, C8, C9, C8, H8, C19, C18, C10, C19, C23, H23, C9, H9, C10, C9, C17,
 C18, C13, C18, C10, C11, C17, H17, C16, C17, N6, C13, C14, C13, N6, C11,
 C11, H11, C16, C15, C16, H16, N6, C12, C14, C15, C14, H14, C15, H15, C12,
 H12a, C12, H12b, C12, H12c
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Au1, C1, C2, N1, N2, Au1, C1, Au1, C2, N1, C1, N2, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C9(H9), C11(H11), C22(H22), C17(H17), C6(H6), C8(H8), C15(H15),
 C16(H16), C24(H24), C14(H14), C25(H25)
4.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C5(H5a,H5b,H5c)
;
_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 1.419
_oxdiff_exptl_absorpt_empirical_full_min 0.797