Robust motifs in 2-phenylethylammonium and related tetrahalometallates
Rademeyer, Melanie; Tsouris, Christos; Billing, David G.; Lemmerer, Andreas; Charmant, Jonathan; CrystEngComm 13 (2011) 3485–; doi:10.1039/c0ce00634c

data_7215335
_publ_section_title
;
 Robust motifs in 2-phenylethylammonium and related tetrahalometallates
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3485
_journal_paper_doi               10.1039/c0ce00634c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C8 H12 N), Hg I4'
_chemical_formula_sum            'C16 H24 Hg I4 N2'
_chemical_formula_weight         952.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 98.660(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8319(16)
_cell_length_b                   8.3960(12)
_cell_length_c                   13.5792(19)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.5806
_cell_measurement_theta_min      2.3154
_cell_volume                     1220.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10815
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    11.362
_exptl_absorpt_correction_T_max  0.5103
_exptl_absorpt_correction_T_min  0.1076
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker XPREP (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.858
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.396(9)
_refine_ls_extinction_coef       0.0111(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                4125
_reflns_number_total             5583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00634c.txt
_cod_data_source_block           HgI(9)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7215335