#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/02/4000293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000293
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034267j
_journal_year                    2003
_chemical_formula_sum            'C20 H21 F5 I4 N2 Sn'
_chemical_formula_weight         1010.68
_chemical_name_common            '(5FPEA NEA) tin(II) tetraiodide'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.040(7)
_cell_length_b                   6.1608(12)
_cell_length_c                   12.345(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2757.0(10)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13809
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    5.451
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_ls_extinction_coef       0.00057(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+101.4133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                2568
_reflns_number_total             3153
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4000293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.0000 0.00320(17) 0.2500 0.0442(3) Uani 1 2 d S . .
I1 I -0.087791(18) 0.00667(14) 0.18889(6) 0.0498(2) Uani 1 1 d . . .
I3 I 0.00021(5) 0.1131(2) 0.49862(12) 0.0432(3) Uani 0.50 1 d P . .
I2 I -0.00018(4) 0.4994(2) 0.19338(11) 0.0442(3) Uani 0.50 1 d P . .
N1A N -0.0737(5) 0.505(3) 0.0388(14) 0.047(4) Uani 0.50 1 d P . .
N1C N 0.0728(5) 0.322(3) 0.5464(17) 0.050(5) Uani 0.50 1 d P . .
C1 C 0.0896(4) 0.4653(19) 0.0627(16) 0.083(5) Uani 1 1 d . . .
C2 C -0.1289(4) 0.454(2) 0.3914(12) 0.072(4) Uani 1 1 d . . .
C3 C -0.1548(4) 0.397(2) -0.0572(10) 0.064(4) Uani 1 1 d . . .
C4 C -0.1670(3) 0.458(2) 0.0352(11) 0.061(3) Uani 1 1 d . . .
C5 C -0.1907(3) 0.334(3) 0.0819(11) 0.063(4) Uani 1 1 d . . .
C6 C -0.2014(3) 0.128(3) 0.0322(12) 0.068(4) Uani 1 1 d . . .
C7 C -0.1883(5) 0.063(3) -0.0586(13) 0.089(6) Uani 1 1 d . . .
C8 C -0.1653(5) 0.204(3) -0.1026(12) 0.079(5) Uani 1 1 d . . .
C9 C -0.2247(14) -0.071(6) 0.077(4) 0.073(13) Uani 0.50 1 d P . .
C12 C -0.2068(13) 0.424(7) 0.159(3) 0.046(8) Uani 0.50 1 d P . .
C11 C -0.2292(7) 0.273(5) 0.2035(19) 0.061(7) Uani 0.50 1 d P . .
C10 C -0.2371(7) 0.073(4) 0.160(2) 0.050(6) Uani 0.50 1 d P . .
F1 F -0.1571(4) 0.624(3) 0.0937(13) 0.074(4) Uani 0.50 1 d P . .
F2 F -0.2006(7) 0.376(5) 0.1890(17) 0.069(7) Uani 0.50 1 d P . .
F3 F -0.2257(7) 0.019(3) 0.089(3) 0.081(9) Uani 0.50 1 d P . .
F4 F -0.2040(5) -0.139(3) -0.0953(16) 0.086(5) Uani 0.50 1 d P . .
F5 F -0.1611(4) 0.105(3) -0.1852(13) 0.075(5) Uani 0.50 1 d P . .
