#------------------------------------------------------------------------------
#$Date: 2020-08-29 08:06:38 +0300 (Sat, 29 Aug 2020) $
#$Revision: 255741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243560.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_2243560
loop_
_publ_author_name
'Fábry, Jan'
'Samolová, Erika'
_publ_section_title
;
 Layered alkali propanoates M⁺(C₂H₅COO)^{-^}; M⁺ =
 Na⁺, K⁺, Rb⁺, Cs⁺
;
_journal_coeditor_code           WM5573
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1508
_journal_page_last               1513
_journal_paper_doi               10.1107/S2056989020011469
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cs (C3 H5 O2)]'
_chemical_formula_moiety         'Cs, C3 H5 O2'
_chemical_formula_sum            'C3 H5 Cs O2'
_chemical_formula_weight         206
_chemical_name_common            'Caesium propionate'
_chemical_name_systematic
;
Poly[(μ₅-propanoato)caesium(I)]
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     'charge flipping'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.42420(10)
_cell_length_b                   6.2866(2)
_cell_length_c                   21.4422(8)
_cell_measurement_reflns_used    5792
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      29.985
_cell_measurement_theta_min      3.377
_cell_volume                     596.38(3)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
JANA2006 (Petříček et al., 2014)
;
_computing_structure_refinement
;
JANA2006 (Petříček et al., 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5255
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.9
_diffrn_source                   'I\mS  micro-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.092
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.2180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.2941
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details
'  652 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.10(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.65
_refine_ls_goodness_of_fit_ref   1.63
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    35
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.0344
_refine_ls_shift/su_mean         0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                1583
_reflns_number_total             1687
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            wm5573sup1.cif
_cod_data_source_block           IV
_cod_original_formula_sum        'C3 H5 Cs1 O2'
_cod_database_code               2243560
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs Cs1 0.73026(5) 0.64992(4) 0.191271(13) 0.04419(9) Uani d . 1 4 . .
O O1 0.7580(11) 0.4754(5) 0.32881(17) 0.0553(11) Uani d . 1 4 . .
O O2 0.7650(9) 0.8283(5) 0.32818(19) 0.0571(11) Uani d . 1 4 . .
C C1 0.7947(8) 0.6530(7) 0.3549(2) 0.0406(11) Uani d . 1 4 . .
C C2 0.891(2) 0.6550(12) 0.4209(3) 0.095(3) Uani d . 1 4 . .
H H1c2 0.793721 0.771881 0.442428 0.1141 Uiso d . 1 4 . .
H H2c2 1.0977 0.706457 0.423612 0.1141 Uiso d . 1 4 . .
C C3 0.861(3) 0.4595(15) 0.4580(3) 0.099(3) Uani d . 1 4 . .
H H1c3 0.943319 0.482452 0.498866 0.1485 Uiso d . 0.5 4 . .
H H2c3 0.650616 0.422829 0.461552 0.1485 Uiso d . 0.5 4 . .
H H3c3 0.967549 0.345746 0.437925 0.1485 Uiso d . 0.5 4 . .
H H1c3d 0.833861 0.340146 0.430661 0.1485 Uiso d . 0.5 4 . .
H H2c3d 1.039365 0.439114 0.482675 0.1485 Uiso d . 0.5 4 . .
H H3c3d 0.688258 0.471768 0.485008 0.1485 Uiso d . 0.5 4 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cs -0.3680 2.1192 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cs1 O1 . . 3_655 113.53(11) ?
O1 Cs1 O1 . . 3_755 109.49(11) ?
O1 Cs1 O2 . . . 41.28(8) ?
O1 Cs1 O2 . . 3_645 85.64(11) ?
O1 Cs1 O2 . . 3_745 82.42(11) ?
O1 Cs1 O1 3_655 . 3_755 93.22(11) ?
O1 Cs1 O2 3_655 . . 85.76(9) ?
O1 Cs1 O2 3_655 . 3_645 85.08(10) ?
O1 Cs1 O2 3_655 . 3_745 163.83(10) ?
O1 Cs1 O2 3_755 . . 81.83(9) ?
O1 Cs1 O2 3_755 . 3_645 164.00(10) ?
O1 Cs1 O2 3_755 . 3_745 83.26(10) ?
O2 Cs1 O2 . . 3_645 113.84(10) ?
O2 Cs1 O2 . . 3_745 109.21(10) ?
O2 Cs1 O2 3_645 . 3_745 93.95(9) ?
Cs1 O1 Cs1 . . 3_645 94.31(11) ?
Cs1 O1 Cs1 . . 3_745 97.42(11) ?
Cs1 O1 Cs1 3_645 . 3_745 93.22(9) ?
Cs1 O2 Cs1 . . 3_655 94.28(11) ?
Cs1 O2 Cs1 . . 3_755 98.33(11) ?
Cs1 O2 Cs1 3_655 . 3_755 93.95(9) ?
O1 C1 O2 . . . 124.3(4) ?
O1 C1 C2 . . . 118.0(5) ?
O2 C1 C2 . . . 117.6(5) ?
C1 C2 H1c2 . . . 109.47 ?
C1 C2 H2c2 . . . 109.47 ?
C1 C2 C3 . . . 119.0(6) ?
H1c2 C2 H2c2 . . . 97.9 ?
H1c2 C2 C3 . . . 109.47 ?
H2c2 C2 C3 . . . 109.47 ?
C2 C3 H1c3 . . . 109.47 ?
C2 C3 H2c3 . . . 109.47 ?
C2 C3 H3c3 . . . 109.47 ?
C2 C3 H1c3d . . . 109.47 ?
C2 C3 H2c3d . . . 109.47 ?
C2 C3 H3c3d . . . 109.47 ?
H1c3 C3 H2c3 . . . 109.47 ?
H1c3 C3 H3c3 . . . 109.47 ?
H2c3 C3 H3c3 . . . 109.47 ?
H1c3d C3 H2c3d . . . 109.47 ?
H1c3d C3 H3c3d . . . 109.47 ?
H2c3d C3 H3c3d . . . 109.47 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cs1 O1 . . 3.149(4) ?
Cs1 O1 . 3_655 3.006(4) ?
Cs1 O1 . 3_755 3.082(4) ?
Cs1 O2 . . 3.146(4) ?
Cs1 O2 . 3_645 3.010(4) ?
Cs1 O2 . 3_745 3.041(4) ?
O1 C1 . . 1.260(5) ?
O2 C1 . . 1.249(5) ?
C1 C2 . . 1.477(9) ?
C2 H1c2 . . 0.97 ?
C2 H2c2 . . 0.97 ?
C2 C3 . . 1.471(11) ?
H1c2 H2c2 . . 1.4631 ?
C3 H1c3 . . 0.96 ?
C3 H2c3 . . 0.96 ?
C3 H3c3 . . 0.96 ?
C3 H1c3d . . 0.96 ?
C3 H2c3d . . 0.96 ?
C3 H3c3d . . 0.96 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . -16.7(10) ?
O2 C1 C2 C3 . . . . 165.7(7) ?
loop_
_iucr_refine_instructions_details
;
#m40
   15    0    0    1
 0.544053 0.000000 0.000000 0.000000 0.000000 0.104013      100001
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Cs1       1  2     1.000000 0.730262 0.649921 0.191271
 0.041348 0.029097 0.062120 0.000307-0.002739 0.001402      0111111111
O1        3  2     1.000000 0.757973 0.475360 0.328808
 0.065095 0.029520 0.071188-0.004603-0.007361-0.001572      0111111111
O2        3  2     1.000000 0.764976 0.828314 0.328178
 0.060606 0.031702 0.078875 0.000611-0.007206 0.005081      0111111111
C1        2  2     1.000000 0.794733 0.653016 0.354928
 0.033605 0.027803 0.060396 0.003885-0.003026 0.000869      0111111111
C2        2  2     1.000000 0.891449 0.654965 0.420867
 0.146636 0.059321 0.079227-0.009353-0.029708 0.001272      0111111111
H1c2      4  1     1.000000 0.793721 0.771881 0.442428
 0.114074 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c2      4  1     1.000000 1.097700 0.706457 0.423612
 0.114074 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
C3        2  2     1.000000 0.860551 0.459531 0.458029
 0.147482 0.088911 0.060611 0.012747-0.008024 0.019195      0111111111
C3d       2  2     0.000000 0.860551 0.459531 0.458029
 0.147482 0.088911 0.060611 0.012747-0.008024 0.019195      0000000000
H1c3      4  1     0.500000 0.943319 0.482452 0.498866
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c3      4  1     0.500000 0.650616 0.422829 0.461552
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c3      4  1     0.500000 0.967549 0.345746 0.437925
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c3d     4  1     0.500000 0.833861 0.340146 0.430661
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c3d     4  1     0.500000 1.039365 0.439114 0.482675
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c3d     4  1     0.500000 0.688258 0.471768 0.485008
 0.148502 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
----------------------------   s.u. block   ----------------------------
 0.001058 0.000000 0.000000 0.000000 0.000000 0.092952
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Cs1                0.000000 0.000054 0.000043 0.000013
 0.000140 0.000131 0.000177 0.000110 0.000130 0.000108
O1                 0.000000 0.001110 0.000494 0.000168
 0.002152 0.001463 0.001884 0.001634 0.001951 0.001345
O2                 0.000000 0.000872 0.000486 0.000192
 0.002159 0.001519 0.002141 0.001815 0.001793 0.001358
C1                 0.000000 0.000840 0.000658 0.000207
 0.001763 0.001640 0.002361 0.001855 0.001558 0.001750
C2                 0.000000 0.002136 0.001201 0.000339
 0.006861 0.003782 0.004512 0.004681 0.004829 0.003870
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
C3                 0.000000 0.002515 0.001465 0.000311
 0.008191 0.004891 0.003819 0.006029 0.004719 0.004170
C3d                0.000000 0.002515 0.001465 0.000311
 0.008191 0.004891 0.003819 0.006029 0.004719 0.004170
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1c3d              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2c3d              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3c3d              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.241904 0.226593 0.264950      000  0  0  0
     0.50     0.33
max2      1  1     1.000000 0.214130 0.791366 0.893045      000  0  0  0
     0.42     0.29
max3      1  1     1.000000 0.217567 0.694503 0.615601      000  0  0  0
     0.38     0.29
max4      1  1     1.000000 0.257450 0.158172 0.349951      000  0  0  0
     0.61     0.24
max5      1  1     1.000000 0.228129 0.235815 0.808881      000  0  0  0
     0.64     0.24
max6      1  1     1.000000 0.257309 0.168045 0.105437      000  0  0  0
     0.41     0.24
max7      1  1     1.000000 0.250157 0.291142 0.370336      000  0  0  0
     0.37     0.21
max8      1  1     1.000000 0.241482 0.779938 0.176668      000  0  0  0
     0.41     0.21
max9      1  1     1.000000 0.145325 0.182989 0.388335      000  0  0  0
     0.34     0.21
max10     1  1     1.000000 0.246347 0.385102 0.124431      000  0  0  0
     0.40     0.20
max11     1  1     1.000000 0.241949 0.395676 0.258114      000  0  0  0
     0.41     0.19
max12     1  1     1.000000 0.159601 0.117106 0.277066      000  0  0  0
     0.37     0.19
max13     1  1     1.000000 0.090192 0.791909 0.765071      000  0  0  0
     0.37     0.19
max14     1  1     1.000000 0.224449 0.053086 0.381884      000  0  0  0
     0.35     0.19
max15     1  1     1.000000 0.238334 0.177378 0.967737      000  0  0  0
     0.27     0.18
max16     1  1     1.000000 0.219134 0.729723 0.739424      000  0  0  0
     0.30     0.18
max17     1  1     1.000000 0.197821 0.624359 0.299863      000  0  0  0
     0.40     0.18
max18     1  1     1.000000 0.185418 0.116352 0.698216      000  0  0  0
     0.30     0.17
max19     1  1     1.000000 0.238928 0.742655 0.462484      000  0  0  0
     0.26     0.17
max20     1  1     1.000000 0.211386 0.363140 0.828466      000  0  0  0
     0.34     0.17
max21     1  1     1.000000 0.225704 0.263332 0.517548      000  0  0  0
     0.37     0.17
max22     1  1     1.000000 0.099331 0.711728 0.316395      000  0  0  0
     0.40     0.17
max23     1  1     1.000000 0.221617 0.840909 0.040712      000  0  0  0
     0.40     0.16
max24     1  1     1.000000 0.210429 0.347725 0.403013      000  0  0  0
     0.33     0.16
max25     1  1     1.000000 0.103676 0.279210 0.114372      000  0  0  0
     0.32     0.16
max26     1  1     1.000000 0.140134 0.713897 0.065370      000  0  0  0
     0.29     0.15
max27     1  1     1.000000 0.081467 0.207119 0.255037      000  0  0  0
     0.31     0.15
max28     1  1     1.000000 0.077282 0.327118 0.954878      000  0  0  0
     0.30     0.15
max29     1  1     1.000000 0.194382 0.661086 0.037263      000  0  0  0
     0.24     0.15
max30     1  1     1.000000 0.208801 0.619960 0.458828      000  0  0  0
     0.28     0.14
max31     1  1     1.000000 0.252542 0.601178 0.039966      000  0  0  0
     0.26     0.14
max32     1  1     1.000000 0.107805 0.271526 0.556432      000  0  0  0
     0.29     0.14
max33     1  1     1.000000 0.147533 0.886167 0.195096      000  0  0  0
     0.32     0.13
max34     1  1     1.000000 0.184715 0.639588 0.164988      000  0  0  0
     0.31     0.13
max35     1  1     1.000000 0.107153 0.431987 0.803541      000  0  0  0
     0.38     0.13
max36     1  1     1.000000 0.083525 0.078807 0.252881      000  0  0  0
     0.30     0.13
max37     1  1     1.000000 0.084869 0.157397 0.686581      000  0  0  0
     0.26     0.13
max38     1  1     1.000000 0.061057 0.852066 0.792682      000  0  0  0
     0.39     0.13
max39     1  1     1.000000 0.073749 0.149910 0.562531      000  0  0  0
     0.29     0.12
max40     1  1     1.000000 0.217755 0.983234 0.628748      000  0  0  0
     0.32     0.12
max41     1  1     1.000000 0.070517 0.814085 0.467229      000  0  0  0
     0.21     0.12
max42     1  1     1.000000 0.111475 0.304332 0.662315      000  0  0  0
     0.31     0.12
max43     1  1     1.000000 0.178677 0.399033 0.962743      000  0  0  0
     0.26     0.12
max44     1  1     1.000000 0.144059 0.930745 0.602169      000  0  0  0
     0.25     0.12
max45     1  1     1.000000 0.039223 0.030723 0.695325      000  0  0  0
     0.26     0.11
max46     1  1     1.000000 0.135964 0.877963 0.158564      000  0  0  0
     0.26     0.11
max47     1  1     1.000000 0.204581-0.003826 0.758033      000  0  0  0
     0.28     0.11
max48     1  1     1.000000 0.098385 0.705595 0.910407      000  0  0  0
     0.27     0.11
max49     1  1     1.000000 0.214459 0.380455 0.216139      000  0  0  0
     0.29     0.11
max50     1  1     1.000000 0.110567 0.668486 0.033744      000  0  0  0
     0.23     0.11
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.245729 0.287920 0.304879      000  0  0  0
     0.53     0.32
min2      1  1     1.000000 0.188938 0.300535 0.305962      000  0  0  0
     0.53     0.31
min3      1  1     1.000000 0.153222 0.254785 0.463077      000  0  0  0
     0.41     0.29
min4      1  1     1.000000 0.194331 0.639384 0.108447      000  0  0  0
     0.42     0.27
min5      1  1     1.000000 0.220532 0.691623 0.958082      000  0  0  0
     0.36     0.27
------------------------------------------------------------------------
#m50
Version Jana2006
title
cell 4.4242 6.2866 21.4422 90 90 90
esdcell 0.0001 0.0002 0.0008 0 0 0
spgroup P212121 19 3
lattice P
symmetry x y z
symmetry -x+1/2 -y z+1/2
symmetry -x y+1/2 -z+1/2
symmetry x+1/2 -y+1/2 -z
unitsnumb 4
chemform Cs C3 O2 H5
formtab -62
atom Cs atradius 2.72 color 14254185
atom C atradius 0.77 color 128073041
atom O atradius 0.74 color 254003000
atom H atradius 0.46 color 255204204
twin 2
    -1.0000     0.0000     0.0000
     0.0000    -1.0000     0.0000
     0.0000     0.0000    -1.0000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 lsttype 1 dmax 1.7 hamax 3.5
  selfirst O1 O2 C1 C2 H1c2 H2c2 C3 C3d H1c3 H2c3 H3c3 H1c3d H2c3d H3c3d
  selsecnd O1 O2 C1 C2 H1c2 H2c2 C3 H1c3 H2c3 H3c3 H1c3d H2c3d H3c3d
  torsion O1 C1 C2 C3
  torsion O2 C1 C2 C3
  bondval Cs O 2.42 0.37
  bondval O Cs 2.42 0.37
end dist
fourier
  maptype 6 positive 50 negative 5
end fourier
refine
  cycles 1000 fsquare 1 skipbad 1 badref 15 damp 0.25
  restric C3 11 C3d
  equation : ai[H1c3d] = 1.0 - ai[H1c3]
  equation : ai[H2c3d] = 1.0 - ai[H2c3]
  equation : ai[H3c3d] = 1.0 - ai[H3c3]
  keep hydro tetrahed C2 2 2 C1 C3 0.97 H1c2 H2c2
  keep ADP riding C2 1.2 H1c2 H2c2
  keep hydro tetrahed C3 1 3 C2 0.96 H1c3 H2c3 H3c3
  keep ADP riding C3 1.5 H1c3 H2c3 H3c3
  keep hydro tetrahed C3d 1 3 C2 0.96 H1c3d H2c3d H3c3d
  keep ADP riding C3d 1.5 H1c3d H2c3d H3c3d
end refine
*******************************************************************************
;
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.10(10) 1 0 0 0 1 0 0 0 1
2 0.90(10) -1 0 0 0 -1 0 0 0 -1

_cod_database_fobs_code 2243560
