#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (lun 21 de mar de 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/12/4001271.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_4001271
loop_
_publ_author_name
'Jayasundera, Anil C. A.'
'Finch, Adrian A.'
'Wormald, Philip'
'Lightfoot, Philip'
_publ_section_title
;
 Solvothermal Synthesis and Luminescent Properties of Two Organically
 Templated Chain-Structure Fluorides, [C4H14N2][MF5] (M = In, Sc)
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6810
_journal_paper_doi               10.1021/cm802049d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'C4 H14 N2 Sc F5'
_chemical_formula_sum            'C4 H14 F5 N2 Sc'
_chemical_formula_weight         230.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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            4
_cell_length_a                   9.353(3)
_cell_length_b                   11.4330(10)
_cell_length_c                   8.226(4)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.84
_cell_volume                     879.6(5)
_computing_cell_refinement       'Crystalclear (Rigaku Corp., 2004)'
_computing_data_collection       'Crystalclear (Rigaku Corp., 2004)'
_computing_data_reduction        'Crystalclear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.315
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Confocal Optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2280
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         4.36
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.931
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.906
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1032P)²+6.8679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                421
_reflns_number_total             451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm802049d_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        879.7(5)
_cod_database_code               4001271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
Sc1 Sc 0.5000 0.0000 0.2500 0.0078(5) Uani 1 4 d S
F1 F 0.3490(2) 0.12469(19) 0.2566(2) 0.0165(7) Uani 1 1 d .
F2 F 0.5000 0.0000 0.5000 0.0155(11) Uani 1 4 d S
N1 N 0.2103(5) 0.2129(4) 0.0000 0.0125(10) Uani 1 2 d S
H11A H 0.2033 0.2906 0.0000 0.019 Uiso 1 2 calc SR
H11B H 0.2574 0.1898 -0.0883 0.019 Uiso 1 1 calc PR
C1 C 0.0648(5) 0.1607(5) 0.0000 0.0133(11) Uani 1 2 d S
H1A H 0.0129 0.1867 -0.0955 0.016 Uiso 1 1 calc PR
C2 C 0.0745(6) 0.0281(5) 0.0000 0.0146(11) Uani 1 2 d S
H2A H 0.1268 0.0025 0.0954 0.018 Uiso 1 1 calc PR
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0073(8) 0.0081(8) 0.0081(9) 0.000 0.000 0.000
F1 0.0170(12) 0.0173(13) 0.0151(13) -0.0022(7) -0.0020(8) 0.0085(10)
F2 0.017(2) 0.021(2) 0.008(2) 0.000 0.000 0.0002(17)
N1 0.013(2) 0.009(2) 0.015(2) 0.000 0.000 0.0011(17)
C1 0.008(2) 0.018(3) 0.014(3) 0.000 0.000 0.003(2)
C2 0.012(3) 0.014(3) 0.017(3) 0.000 0.000 0.001(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F1 Sc1 F1 176.91(11) 8_445 7_545
F1 Sc1 F1 89.53(14) 8_445 2_655
F1 Sc1 F1 90.56(14) 7_545 2_655
F1 Sc1 F1 90.56(14) 8_445 .
F1 Sc1 F1 89.53(14) 7_545 .
F1 Sc1 F1 176.91(11) 2_655 .
F1 Sc1 F2 88.45(6) 8_445 7_545
F1 Sc1 F2 88.45(6) 7_545 7_545
F1 Sc1 F2 91.55(6) 2_655 7_545
F1 Sc1 F2 91.55(6) . 7_545
F1 Sc1 F2 91.55(6) 8_445 .
F1 Sc1 F2 91.55(6) 7_545 .
F1 Sc1 F2 88.45(6) 2_655 .
F1 Sc1 F2 88.45(6) . .
F2 Sc1 F2 180.0 7_545 .
Sc1 F2 Sc1 180.0 9_656 .
C1 N1 H11A 109.5 . .
C1 N1 H11B 109.5 . .
H11A N1 H11B 109.5 . .
C1 N1 H11C 109.5 . .
H11A N1 H11C 109.5 . .
H11B N1 H11C 109.5 . .
N1 C1 C2 110.3(4) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
C1 C2 C2 111.4(6) . 9
C1 C2 H2A 109.4 . .
C2 C2 H2A 109.4 9 .
C1 C2 H2B 109.4 . .
C2 C2 H2B 109.4 9 .
H2A C2 H2B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sc1 F1 2.008(2) 8_445
Sc1 F1 2.008(2) 7_545
Sc1 F1 2.008(2) 2_655
Sc1 F1 2.008(2) .
Sc1 F2 2.0566(10) 7_545
Sc1 F2 2.0566(10) .
F2 Sc1 2.0566(10) 9_656
N1 C1 1.487(6) .
N1 H11A 0.8900 .
N1 H11B 0.8900 .
N1 H11C 0.8900 .
C1 C2 1.518(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C2 1.534(10) 9
C2 H2A 0.9700 .
C2 H2B 0.9700 .
