#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101511.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101511
loop_
_publ_author_name
'Sheu, H. S.'
'Wu, J. C.'
'Wang, Y.'
'English, R. B.'
_publ_section_title
;
 Charge density studies in NH~4~[Ti(C~2~O~4~)~2~].2H~2~O crystals at
 two wavelengths
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               464
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'N1 H4 [Ti (C2 O4 )2 ], 2H2 O'
_chemical_formula_sum            'C4 H8 N O10 Ti'
_[local]_cod_chemical_formula_sum_orig 'C4 H8 N1 O10 Ti1'
_chemical_formula_weight         278.1
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 64 2 (0 0 2)'
_symmetry_space_group_name_H-M   'P 64 2 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   8.947(2)
_cell_length_b                   8.947(2)
_cell_length_c                   10.8980(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      26
_cell_measurement_theta_min      21
_cell_volume                     755.4(2)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method
;\q/2\q scan width 2(0.70 + 0.45tan\q)\% in 2\q,
speed 2.06 to 8.24\% min^-1^
;
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5609
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18361
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   'integration from crystal shape'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       'olive shaped'
_exptl_crystal_F_000             423
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.86
_refine_ls_hydrogen_treatment    'H atoms in calculated positions'
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2296
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F~o~) + 0.00005F~o~^2^]'
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          2296
_reflns_number_total             3183
_reflns_observed_criterion       I>2\s(I)
_[local]_cod_data_source_file    as0695.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,1/3+z
y-x,-x,2/3+z
-x,-y,z
y,y-x,1/3+z
x-y,x,2/3+z
y,x,1/3-z
x-y,-y,-z
-x,y-x,2/3-z
-y,-x,1/3-z
y-x,y,-z
x,x-y,2/3-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti 1.0 .5 .83333
O1 .76290(10) .44890(10) .72371(9)
O2 .92390(10) .27240(10) .73001(8)
O3 .7503(3) .7503(3) .6667
C1 .69173(6) .30867(6) .6667
C2 .78948(5) .21052(5) .6667
N .0 .0 .16667
H1 .10471 .01501 .11716
H2 .75342 .64271 .68858