#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002965.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002965
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              285
_journal_page_last               296
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         \b-Cs3(HSO4)2(H2-X(P1-X,SX)O4)
_chemical_formula_sum            'Cs3 H3.5 O12 P0.5 S2.5'
_chemical_formula_weight         689.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Sears (1993)'
_cell_angle_alpha                90
_cell_angle_beta                 100.60(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.769(9)
_cell_length_b                   7.685(2)
_cell_length_c                   8.858(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    15.0(5)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      20
_cell_volume                     1322.8(14)
_diffrn_measurement_method
'ω-2θ scan (McMullan, Epstein, Ruble & Craven, 1979)'
_diffrn_radiation_monochromator  'Be (002)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
'H6M port, High Flux Beam Reactor, Brookhaven Nat. Lab.'
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.04620(10)
_diffrn_reflns_av_R_equivalents  '0.0349 (F^2^)'
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            '2858 (assuming C-centering)'
_diffrn_reflns_theta_max         54
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        'stable, no correction'
_diffrn_standards_number         '2 (-4, -4, -4,), (4, 0, -8)'
_exptl_absorpt_coefficient_mu    5.96
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.463
_exptl_crystal_description       'plate-like  (100)  (010)  (001)'
_exptl_crystal_F_000             '327.0304 fm'
_exptl_crystal_size_max          3.2
_exptl_crystal_size_mid          2.2
_exptl_crystal_size_min          1.4
_refine_diff_density_max         '3.7% of Cs(2)'
_refine_diff_density_min         '3.4% of Cs(2)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.25
_refine_ls_number_parameters     97
_refine_ls_number_reflns         2568
_refine_ls_R_factor_all          0.108
_refine_ls_R_factor_gt           '0.052 [F>3\s(F), 1475 reflections]'
_refine_ls_shift/su_max          <0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/σ²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_ref         0.036
_reflns_number_observed          1475
_reflns_number_total             2570
_reflns_threshold_expression     I>3σ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2002965
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cs(1) 0.0081(7) 0.0074(6) 0.0114(6) 0 -0.0009(5) 0
P/S(1) 0.0113(9) 0.0048(8) 0.0024(7) 0 0.0001(7) 0
O(1) 0.0117(4) 0.0097(4) 0.0080(4) -0.0028(4) 0.0004(3) -0.0010(3)
H(1) 0.028(2) 0.021(2) 0.043(2) 0 0.0150(10) 0
H(3) 0.022(4) 0.018(3) 0.014(3) 0.004(3) 0.003(3) -0.002(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
Cs(1) 0.5000 0.4013(2) 0.2500 0.0081(7) 1
Cs(21) 0.32210(10) 0.1326(4) 0.4006(3) 0.0093(6) 0.5
Cs(22) 0.32330(10) 0.1423(3) 0.3645(3) 0.0070(5) 0.5
P/S(1) 0.5000 0.9051(3) 0.2500 0.0113(9) 1
O(1) 0.52660(10) 0.01920(10) 0.13570(10) 0.0117(4) 1
O(21) 0.4471(2) 0.7894(5) 0.1661(4) 0.0078(8) 0.5
O(22) 0.4373(2) 0.7999(5) 0.1690(4) 0.0092(9) 0.5
S(21) 0.1585(5) 0.1328(14) 0.0628(11) 0.006(3) 0.5
O(31) 0.1692(2) 0.7559(5) 0.7167(4) 0.0070(9) 0.5
O(41) 0.1069(2) 0.9976(4) 0.5618(3) 0.0129(6) 0.5
O(51) 0.22640(10) 0.9388(4) 0.5604(3) 0.0121(5) 0.5
O(61) 0.13750(10) 0.7368(3) 0.4449(2) 0.0040(4) 0.5
S(22) 0.1583(6) 0.1306(16) 0.0767(12) 0.012(3) 0.5
O(32) 0.1640(2) 0.7747(5) 0.7238(4) 0.0085(9) 0.5
O(42) 0.0956(2) 0.9707(4) 0.5591(3) 0.0144(7) 0.5
O(52) 0.21850(10) 0.9773(4) 0.5867(3) 0.0130(5) 0.5
O(62) 0.1560(2) 0.7459(4) 0.4432(3) 0.0189(6) 0.5
H(1) 0.5000 0.0000 0.0000 0.028(2) 1
H(21) 0.1195(2) 0.7474(4) 0.7560(3) 0.0266(6) 0.75
H(22) 0.0936(5) 0.7230(11) 0.7833(9) 0.0180(14) 0.25
H(3) 0.2080(4) 0.6882(11) 0.4505(8) 0.022(4) 0.25
