Halogen impact into new oxonium benzo-crown ether complexes with tetrachloro- and tetrabromoaurates(iii).
Pluzhnik-Gladyr, Sergei M; Kravtsov, Victor Ch; Fonari, Marina S; Kamalov, Gerbert L; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7087–7095; doi:10.1039/c4dt00017j

data_7029734
_publ_section_title
;
 Halogen impact into new oxonium benzo-crown ether complexes with
 tetrachloro- and tetrabromoaurates(iii).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7087
_journal_page_last               7095
_journal_paper_doi               10.1039/c4dt00017j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'0.42(C16 H23 Cl O6),0.58(C16 H24 O6), Au Cl4,H3 O'
_chemical_formula_sum            'C16 H26.58 Au Cl4.42 O7'
_chemical_formula_weight         684.47
_chemical_name_common
;
2,3-(4-Chlorobenzo)-18-crown-6, 2,3-Benzo-18-crown-6,oxonium
tetrachloroaurate
;
_chemical_name_systematic
;
2,3-(4-Chlorobenzo)-1,4,7,10,13,16-Hexaoxacycloocta-deca-2-ene,
2,3-Benzo-1,4,7,10,13,16-Hexaoxacycloocta-deca-2-ene,oxonium
tetrachloroaurate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4261(8)
_cell_length_b                   20.8400(9)
_cell_length_c                   24.3248(13)
_cell_measurement_reflns_used    2287
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1071
_cell_measurement_theta_min      2.8976
_cell_volume                     4778.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11074
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    6.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb 3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2661.2
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+3.4916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                2729
_reflns_number_total             4666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00017j1.cif
_cod_data_source_block           v_1297
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029734.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7029734