[H~4~tren].(Al~2~F~10~).H~2~O
K. Adil; M. Leblanc; V. Maisonneuve; Acta Crystallographica, Section E 60 (2004) m1379–m1381; doi:10.1107/S1600536804020203

data_1100119
_publ_contact_author_address
;
Laboratoire des Oxydes et Fluorures - UMR 6010 CNRS,
Facult\'e des Sciences, Universit\'e du Maine,
Avenue Olivier Messiaen, 72085 Le Mans Cedex 9,
France
;
_publ_contact_author_email       vincent.maisonneuve@univ-lemans.fr
_publ_contact_author_fax         '(33) 2 43 83 35 06'
_publ_contact_author_name        'Vincent MAISONNEUVE'
_publ_contact_author_phone       '(33) 2 43 83 35 61'
_publ_section_title
;
[H~4~tren].(Al~2~F~10~).H~2~O
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m1379
_journal_page_last               m1381
_journal_paper_category          EM
_journal_paper_doi               10.1107/S1600536804020203
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C6 H22 N4 4+, Al2 F10 4- , H2 O'
_chemical_formula_moiety         'C6 H22 N4, Al2 F10, H2 O'
_chemical_formula_sum            'C6 H24 Al2 F10 N4 O'
_chemical_formula_weight         412.23
_chemical_name_common            '[HN(CH2CH2NH3)3].(Al2F10).H2O'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                105.87(2)
_cell_angle_beta                 97.74(3)
_cell_angle_gamma                106.317(15)
_cell_formula_units_Z            2
_cell_length_a                   7.6996(16)
_cell_length_b                   8.838(2)
_cell_length_c                   12.197(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      28
_cell_volume                     745.8(4)
_computing_cell_refinement       Stadi4
_computing_data_collection       'Stadi4 (Stoe, 1998)'
_computing_data_reduction        'XRED32 (Stoe, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'ENCIFER (Allen et al. (2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens AED2 diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4283
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallepiped '
_exptl_crystal_F_000             424.0
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.730
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0562P)^2^+0.5017P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                3119
_reflns_number_total             4283
_reflns_threshold_expression     >2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100119