Assembly and dichroism of a four-component halogen-bonded metal-organic cocrystal salt solvate involving dicyanoaurate(I) acceptors
Christopherson, Jan-Constantin; Potts, Karlie P.; Bushuyev, Oleksandr S.; Topić, Filip; Huskic, Igor; Rissanen, Kari; Barrett, Christopher J.; Friščić, Tomislav; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00114B

data_1545988
_publ_section_title
;
 Assembly and dichroism of a four-component halogen-bonded metal-organic
 cocrystal salt solvate involving dicyanoaurate(I) acceptors
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00114B
_journal_year                    2017
_chemical_formula_moiety
'C20 H40 K O10, C12 F8 I2 N2, 0.5(C10 H20 O5), C2 Au N2'
_chemical_formula_sum            'C39 H50 Au F8 I2 K N4 O12.5'
_chemical_formula_weight         1416.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-20 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                73.9435(8)
_cell_angle_beta                 78.7765(8)
_cell_angle_gamma                88.9763(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0480(6)
_cell_length_b                   15.1904(10)
_cell_length_c                   19.1737(12)
_cell_measurement_reflns_used    8304
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.3901
_cell_measurement_theta_min      2.2550
_cell_volume                     2482.2(3)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS, 2012)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2012)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS, 2012)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) & WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22276
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.127
_exptl_absorpt_coefficient_mu    4.382
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/2 (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.202
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     949
_refine_ls_number_reflns         11173
_refine_ls_number_restraints     1912
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0508P)^2^+8.5129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8761
_reflns_number_total             11173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00114b2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C39 H50 Au F8 I2 K N4 O12.50'
_cod_database_code               1545988
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.204
_shelx_estimated_absorpt_t_max   0.541
_shelx_res_checksum              95491