Solvothermal indium fluoride chemistry: Syntheses and crystal structures of K5In3F14, β-(NH4)3InF6 and [NH4]3[C6H21N4]2[In4F21]
Jayasundera, Anil C.A.; Goff, Richard J.; Li, Yang; Finch, Adrian A.; Lightfoot, Philip; Journal of Solid State Chemistry 183 (2010) 356–360; doi:10.1016/j.jssc.2009.11.022

data_1563732
_publ_section_title
;
 Solvothermal indium fluoride chemistry: Syntheses and crystal structures
 of K5In3F14, \b-(NH4)3InF6 and [NH4]3[C6H21N4]2[In4F21]
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              356
_journal_page_last               360
_journal_paper_doi               10.1016/j.jssc.2009.11.022
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C12 H54 F21 In4 N11'
_chemical_formula_sum            'C12 H54 F21 In4 N11'
_chemical_formula_weight         1210.94
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63/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                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.7670(9)
_cell_length_b                   11.7670(9)
_cell_length_c                   14.7670(12)
_cell_measurement_reflns_used    5865
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.6117
_cell_measurement_theta_min      1.9983
_cell_volume                     1770.7(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_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  0.0907
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12032
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.00000
_exptl_absorpt_correction_T_min  0.00000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.10000
_exptl_crystal_size_mid          0.10000
_exptl_crystal_size_min          0.05000
_refine_diff_density_max         4.105
_refine_diff_density_min         -4.409
_refine_diff_density_rms         0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1579P)^2^+2.5652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1800
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                1204
_reflns_number_total             1386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-356.cif
_cod_data_source_block           '[NH4]3[C6H21N4]2[In4F21]'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_database_code               1563732