#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/15/2101509.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_2101509
loop_
_publ_author_name
'Sheu, H. S.'
'Wu, J. C.'
'Wang, Y.'
'English, R. B.'
_publ_section_title
;
 Charge density studies in NH₄[Ti(C₂O₄)₂].2H₂O crystals at
 two wavelengths
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              458
_journal_page_last               464
_journal_paper_doi               10.1107/S0108768195012900
_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'
_chemical_formula_weight         278.1
_space_group_IT_number           181
_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                   8.939(2)
_cell_length_b                   8.939(2)
_cell_length_c                   10.893(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     753.8(3)
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method
;θ/2θ scan width 2(0.70 + 0.35tanθ)° in 2θ,
speed 2.06 to 8.24° min⁻¹
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22650
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'integration from crystal shape'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.837
_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         0.57
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.17E-4(3)
_refine_ls_extinction_method     'secondary (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.82
_refine_ls_hydrogen_treatment    'H atoms in calculated positions'
_refine_ls_number_parameters     49
_refine_ls_number_reflns         3055
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.00005Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          3055
_reflns_number_total             4374
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            as0695.cif
_cod_data_source_block           as0695a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.00005F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.00005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        753.7(2)
_cod_original_formula_sum        'C4 H8 N1 O10 Ti1'
_cod_database_code               2101509
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 .76296(7) .44900(7) .72365(6)
O2 .92389(6) .27249(6) .72987(5)
O3 .7502(2) .7502(2) .6667
C1 .69175(3) .30825(3) .6667
C2 .78951(3) .21049(3) .6667
N .0 .0 .16667
H1 .10432 .01563 .11621
H2 .74995 .64082 .68793
