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_7215333
_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), Cd I4'
_chemical_formula_sum            'C16 H24 Cd I4 N2'
_chemical_formula_weight         864.37
_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                 99.132(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.940(2)
_cell_length_b                   8.214(2)
_cell_length_c                   13.556(3)
_cell_measurement_reflns_used    634
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1202.7(5)
_computing_cell_refinement
'CrysAlis CCD 170 (Oxford Diffraction Ltd., 2003)'
_computing_data_collection
'CrysAlis CCD 170 (Oxford Diffraction Ltd., 2003)'
_computing_data_reduction
'CrysAlis RED 170 (Oxford Diffraction Ltd., 2003)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Bruno et al, 2002)'
_computing_publication_material
'PLATON (Spek, 2000) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Excalibur2'
_diffrn_measurement_method       'omega-2theta 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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.87
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    6.043
_exptl_absorpt_correction_T_max  0.3778
_exptl_absorpt_correction_T_min  0.2644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995 '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.516
_refine_diff_density_min         -2.642
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.45(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6415
_refine_ls_number_restraints     341
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0654
_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^)+(0.1358P)^2^+3.1667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2383
_reflns_number_gt                3852
_reflns_number_total             6415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00634c.txt
_cod_data_source_block           CdI(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7215333