Single crystal neutron and X-ray diffraction studies of (H7O3)[AuCl4]·15-crown-5
Calleja, Maria; Mason, Sax A.; Paul D. Prince; Steed, Jonathan W.; Wilkinson, Clive; New Journal of Chemistry 25 (2001) 1475–1478; doi:10.1039/B108935H

data_7052475
_publ_section_title
;
 Single crystal neutron and X-ray diffraction studies of
 (H7O3)[AuCl4]&#x00B7;15-crown-5
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1475
_journal_page_last               1478
_journal_paper_doi               10.1039/B108935H
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C10 H27 Au Cl4 O8'
_chemical_formula_weight         614.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.485(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9346(4)
_cell_length_b                   18.6728(9)
_cell_length_c                   13.9672(7)
_cell_measurement_temperature    80(2)
_cell_volume                     2003.62(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.602
_diffrn_measured_fraction_theta_max 0.602
_diffrn_measurement_device_type  'ILL D19'
_diffrn_radiation_monochromator  Ge113
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.23160
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8681
_diffrn_reflns_theta_full        66.55
_diffrn_reflns_theta_max         66.55
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.048
_exptl_absorpt_correction_type   'Face index'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             231
_exptl_crystal_size_max          6.0
_exptl_crystal_size_mid          2.4
_exptl_crystal_size_min          2.0
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    'full anisotropic refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+7.7589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3572
_reflns_number_total             4176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108935h.txt
_cod_data_source_block           h7o3(neutron)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7052475