Solvothermal Synthesis and Luminescent Properties of Two Organically Templated Chain-Structure Fluorides, [C4H14N2][MF5] (M = In, Sc)
Jayasundera, Anil C. A.; Finch, Adrian A.; Wormald, Philip; Lightfoot, Philip; Chemistry of Materials 20 (2008) 6810–; doi:10.1021/cm802049d

data_4001271
_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/[\s^2^(Fo^2^)+(0.1032P)^2^+6.8679P] where P=(Fo^2^+2Fc^2^)/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