#------------------------------------------------------------------------------
#$Date: 2021-04-12 12:26:45 +0300 (Mon, 12 Apr 2021) $
#$Revision: 264059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561666.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_1561666
loop_
_publ_author_name
'Mao, Yuanlv'
'Fang, Yuqiang'
'Pan, Jie'
'Wang, Dong'
'Bu, Kejun'
'Che, Xiangli'
'Zhao, Wei'
'Huang, Fuqiang'
_publ_section_title
;
 Synthesis, crystal structures and physical properties of A(H2O) MoS2
 (A = K, Rb, Cs)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              120937
_journal_paper_doi               10.1016/j.jssc.2019.120937
_journal_volume                  279
_journal_year                    2019
_chemical_formula_sum            'H1.22 Mo O0.61 Rb0.27 S2'
_chemical_formula_weight         194.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 100.26(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.711(7)
_cell_length_b                   3.250(4)
_cell_length_c                   9.427(12)
_cell_measurement_reflns_used    1117
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7
_cell_volume                     172.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1117
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         3.625
_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.744
_exptl_crystal_description       plate
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.653
_exptl_transmission_factor_min   0.493
_refine_diff_density_max         1.454
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.307
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         348
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0670P)²+0.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                306
_reflns_number_total             348
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2019-279-120937.cif
_cod_data_source_block           Rb
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1561666
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.3004(2) 0.7500 0.99387(12) 0.0125(5) Uani 1 2 d S T P A .
S1 S 0.1250(6) 0.2500 1.1414(4) 0.0128(8) Uani 1 2 d S T P . .
S2 S 0.6408(6) 0.7500 1.1838(4) 0.0132(8) Uani 1 2 d S T P . .
Rb1 Rb 0.303(5) 0.7500 1.4645(17) 0.076(7) Uani 0.143(3) 2 d S T P A 1
Rb2 Rb 0.142(4) 0.7500 1.4744(18) 0.071(7) Uani 0.127(3) 2 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S2 Mo S2 109.01(11) . 3_667
S2 Mo S2 109.01(11) . 3_677
S2 Mo S2 85.25(15) 3_667 3_677
S2 Mo S1 86.31(13) . .
S2 Mo S1 93.95(12) 3_667 .
S2 Mo S1 164.09(12) 3_677 .
S2 Mo S1 86.31(13) . 1_565
S2 Mo S1 164.09(12) 3_667 1_565
S2 Mo S1 93.95(12) 3_677 1_565
S1 Mo S1 82.48(14) . 1_565
S2 Mo S1 162.37(13) . 3_567
S2 Mo S1 83.65(11) 3_667 3_567
S2 Mo S1 83.65(11) 3_677 3_567
S1 Mo S1 80.47(12) . 3_567
S1 Mo S1 80.47(12) 1_565 3_567
S2 Mo Mo 54.56(9) . 3_677
S2 Mo Mo 102.06(11) 3_667 3_677
S2 Mo Mo 54.45(9) 3_677 3_677
S1 Mo Mo 140.65(11) . 3_677
S1 Mo Mo 90.22(10) 1_565 3_677
S1 Mo Mo 136.46(8) 3_567 3_677
S2 Mo Mo 54.56(9) . 3_667
S2 Mo Mo 54.45(9) 3_667 3_667
S2 Mo Mo 102.06(11) 3_677 3_667
S1 Mo Mo 90.22(10) . 3_667
S1 Mo Mo 140.65(11) 1_565 3_667
S1 Mo Mo 136.46(8) 3_567 3_667
Mo Mo Mo 71.39(11) 3_677 3_667
Mo S1 Mo 82.48(14) 1_545 .
Mo S1 Mo 99.53(12) 1_545 3_567
Mo S1 Mo 99.53(12) . 3_567
Mo S1 Rb1 95.9(2) 1_545 1_545
Mo S1 Rb1 136.5(4) . 1_545
Mo S1 Rb1 123.4(4) 3_567 1_545
Mo S1 Rb1 136.5(4) 1_545 .
Mo S1 Rb1 95.9(3) . .
Mo S1 Rb1 123.4(4) 3_567 .
Rb1 S1 Rb1 56.4(3) 1_545 .
Mo S1 Rb2 104.4(2) 1_545 1_545
Mo S1 Rb2 149.1(3) . 1_545
Mo S1 Rb2 108.7(4) 3_567 1_545
Mo S1 Rb2 149.1(3) 1_545 .
Mo S1 Rb2 104.4(2) . .
Mo S1 Rb2 108.7(4) 3_567 .
Rb2 S1 Rb2 55.0(3) 1_545 .
Mo S2 Mo 70.99(11) . 3_667
Mo S2 Mo 70.99(11) . 3_677
Mo S2 Mo 85.25(15) 3_667 3_677
Mo S2 Rb1 94.6(4) . .
Mo S2 Rb1 133.15(18) 3_667 .
Mo S2 Rb1 133.15(17) 3_677 .
Mo S2 Rb2 178.7(4) . 1_655
Mo S2 Rb2 109.9(3) 3_667 1_655
Mo S2 Rb2 109.9(3) 3_677 1_655
Mo S2 Rb2 140.2(3) . 3_678
Mo S2 Rb2 148.8(3) 3_667 3_678
Mo S2 Rb2 104.4(2) 3_677 3_678
Rb2 S2 Rb2 38.9(5) 1_655 3_678
Mo S2 Rb2 140.2(3) . 3_668
Mo S2 Rb2 104.4(2) 3_667 3_668
Mo S2 Rb2 148.8(3) 3_677 3_668
Rb2 S2 Rb2 38.9(5) 1_655 3_668
Rb2 S2 Rb2 53.3(3) 3_678 3_668
Mo S2 Rb1 127.3(4) . 3_678
Mo S2 Rb1 159.0(3) 3_667 3_678
Mo S2 Rb1 109.35(17) 3_677 3_678
Rb1 S2 Rb1 45.1(6) . 3_678
Mo S2 Rb1 127.3(4) . 3_668
Mo S2 Rb1 109.35(16) 3_667 3_668
Mo S2 Rb1 159.0(3) 3_677 3_668
Rb1 S2 Rb1 45.1(6) . 3_668
Rb1 S2 Rb1 52.8(2) 3_678 3_668
Rb1 Rb1 Rb1 72.1(13) 3_678 3_668
Rb1 Rb1 Rb1 54.0(6) 3_678 1_565
Rb1 Rb1 Rb1 126.0(6) 3_668 1_565
Rb1 Rb1 Rb1 126.0(6) 3_678 1_545
Rb1 Rb1 Rb1 54.0(6) 3_668 1_545
Rb1 Rb1 Rb1 180.0 1_565 1_545
Rb1 Rb1 S1 92.1(5) 3_678 1_565
Rb1 Rb1 S1 126.3(9) 3_668 1_565
Rb1 Rb1 S1 61.82(14) 1_565 1_565
Rb1 Rb1 S1 118.18(14) 1_545 1_565
Rb1 Rb1 S1 126.3(9) 3_678 .
Rb1 Rb1 S1 92.1(5) 3_668 .
Rb1 Rb1 S1 118.18(14) 1_565 .
Rb1 Rb1 S1 61.82(14) 1_545 .
S1 Rb1 S1 56.4(3) 1_565 .
Rb1 Rb1 S2 69.6(7) 3_678 .
Rb1 Rb1 S2 69.6(7) 3_668 .
Rb1 Rb1 S2 89.999(3) 1_565 .
Rb1 Rb1 S2 89.999(1) 1_545 .
S1 Rb1 S2 56.8(3) 1_565 .
S1 Rb1 S2 56.8(3) . .
Rb1 Rb1 S2 65.3(5) 3_678 3_678
Rb1 Rb1 S2 96.0(8) 3_668 3_678
Rb1 Rb1 S2 63.60(12) 1_565 3_678
Rb1 Rb1 S2 116.40(12) 1_545 3_678
S1 Rb1 S2 123.87(18) 1_565 3_678
S1 Rb1 S2 167.7(8) . 3_678
S2 Rb1 S2 134.9(6) . 3_678
Rb1 Rb1 S2 96.0(8) 3_678 3_668
Rb1 Rb1 S2 65.3(5) 3_668 3_668
Rb1 Rb1 S2 116.40(12) 1_565 3_668
Rb1 Rb1 S2 63.60(12) 1_545 3_668
S1 Rb1 S2 167.7(8) 1_565 3_668
S1 Rb1 S2 123.87(18) . 3_668
S2 Rb1 S2 134.9(6) . 3_668
S2 Rb1 S2 52.8(2) 3_678 3_668
Rb1 Rb1 Rb1 153.4(10) 3_678 3_568
Rb1 Rb1 Rb1 114.5(4) 3_668 3_568
Rb1 Rb1 Rb1 114.1(3) 1_565 3_568
Rb1 Rb1 Rb1 65.9(3) 1_545 3_568
S1 Rb1 Rb1 102.3(8) 1_565 3_568
S1 Rb1 Rb1 80.1(5) . 3_568
S2 Rb1 Rb1 136.9(6) . 3_568
S2 Rb1 Rb1 88.2(5) 3_678 3_568
S2 Rb1 Rb1 66.7(4) 3_668 3_568
Rb1 Rb1 Rb1 114.5(4) 3_678 3_578
Rb1 Rb1 Rb1 153.4(10) 3_668 3_578
Rb1 Rb1 Rb1 65.9(3) 1_565 3_578
Rb1 Rb1 Rb1 114.1(3) 1_545 3_578
S1 Rb1 Rb1 80.1(6) 1_565 3_578
S1 Rb1 Rb1 102.3(8) . 3_578
S2 Rb1 Rb1 136.9(6) . 3_578
S2 Rb1 Rb1 66.7(4) 3_678 3_578
S2 Rb1 Rb1 88.2(5) 3_668 3_578
Rb1 Rb1 Rb1 48.2(6) 3_568 3_578
Rb1 Rb1 Rb1 101.4(11) 3_678 3_658
Rb1 Rb1 Rb1 29.35(13) 3_668 3_658
Rb1 Rb1 Rb1 155.4(5) 1_565 3_658
Rb1 Rb1 Rb1 24.6(5) 1_545 3_658
S1 Rb1 Rb1 126.2(5) 1_565 3_658
S1 Rb1 Rb1 74.5(2) . 3_658
S2 Rb1 Rb1 79.7(5) . 3_658
S2 Rb1 Rb1 108.9(5) 3_678 3_658
S2 Rb1 Rb1 61.0(3) 3_668 3_658
Rb1 Rb1 Rb1 88.1(2) 3_568 3_658
Rb1 Rb1 Rb1 135.1(7) 3_578 3_658
Rb2 Rb2 Rb2 85.1(15) 3_568 3_578
Rb2 Rb2 Rb2 132.5(8) 3_568 1_565
Rb2 Rb2 Rb2 47.5(8) 3_578 1_565
Rb2 Rb2 Rb2 47.5(8) 3_568 1_545
Rb2 Rb2 Rb2 132.5(8) 3_578 1_545
Rb2 Rb2 Rb2 179.999(12) 1_565 1_545
Rb2 Rb2 S1 125.3(10) 3_568 1_565
Rb2 Rb2 S1 87.4(6) 3_578 1_565
Rb2 Rb2 S1 62.51(14) 1_565 1_565
Rb2 Rb2 S1 117.49(14) 1_545 1_565
Rb2 Rb2 S1 87.4(6) 3_568 .
Rb2 Rb2 S1 125.3(10) 3_578 .
Rb2 Rb2 S1 117.49(14) 1_565 .
Rb2 Rb2 S1 62.51(14) 1_545 .
S1 Rb2 S1 55.0(3) 1_565 .
Rb2 Rb2 S2 71.3(8) 3_568 1_455
Rb2 Rb2 S2 71.3(8) 3_578 1_455
Rb2 Rb2 S2 90.000(2) 1_565 1_455
Rb2 Rb2 S2 90.000(5) 1_545 1_455
S1 Rb2 S2 55.1(2) 1_565 1_455
S1 Rb2 S2 55.1(2) . 1_455
Rb2 Rb2 S2 105.1(10) 3_568 3_678
Rb2 Rb2 S2 69.8(7) 3_578 3_678
Rb2 Rb2 S2 63.36(12) 1_565 3_678
Rb2 Rb2 S2 116.64(12) 1_545 3_678
S1 Rb2 S2 122.4(2) 1_565 3_678
S1 Rb2 S2 161.8(7) . 3_678
S2 Rb2 S2 141.1(5) 1_455 3_678
Rb2 Rb2 S2 69.8(7) 3_568 3_668
Rb2 Rb2 S2 105.1(10) 3_578 3_668
Rb2 Rb2 S2 116.64(12) 1_565 3_668
Rb2 Rb2 S2 63.36(13) 1_545 3_668
S1 Rb2 S2 161.8(7) 1_565 3_668
S1 Rb2 S2 122.4(2) . 3_668
S2 Rb2 S2 141.1(5) 1_455 3_668
S2 Rb2 S2 53.3(2) 3_678 3_668
Rb2 Rb2 Rb2 152.3(10) 3_568 3_678
Rb2 Rb2 Rb2 112.3(6) 3_578 3_678
Rb2 Rb2 Rb2 68.1(2) 1_565 3_678
Rb2 Rb2 Rb2 111.9(2) 1_545 3_678
S1 Rb2 Rb2 78.6(5) 1_565 3_678
S1 Rb2 Rb2 98.5(7) . 3_678
S2 Rb2 Rb2 133.7(6) 1_455 3_678
S2 Rb2 Rb2 64.4(4) 3_678 3_678
S2 Rb2 Rb2 84.4(5) 3_668 3_678
Rb2 Rb2 Rb2 112.3(6) 3_568 3_668
Rb2 Rb2 Rb2 152.3(11) 3_578 3_668
Rb2 Rb2 Rb2 111.9(2) 1_565 3_668
Rb2 Rb2 Rb2 68.1(2) 1_545 3_668
S1 Rb2 Rb2 98.5(7) 1_565 3_668
S1 Rb2 Rb2 78.6(5) . 3_668
S2 Rb2 Rb2 133.7(6) 1_455 3_668
S2 Rb2 Rb2 84.4(5) 3_678 3_668
S2 Rb2 Rb2 64.4(4) 3_668 3_668
Rb2 Rb2 Rb2 43.9(5) 3_678 3_668
Rb2 Rb2 Rb2 27.5(3) 3_568 3_558
Rb2 Rb2 Rb2 112.6(13) 3_578 3_558
Rb2 Rb2 Rb2 160.0(5) 1_565 3_558
Rb2 Rb2 Rb2 20.0(5) 1_545 3_558
S1 Rb2 Rb2 123.9(5) 1_565 3_558
S1 Rb2 Rb2 71.9(3) . 3_558
S2 Rb2 Rb2 81.4(4) 1_455 3_558
S2 Rb2 Rb2 113.7(5) 3_678 3_558
S2 Rb2 Rb2 63.8(3) 3_668 3_558
Rb2 Rb2 Rb2 130.1(7) 3_678 3_558
Rb2 Rb2 Rb2 86.7(3) 3_668 3_558
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo S2 2.397(4) .
Mo S2 2.400(3) 3_667
Mo S2 2.400(3) 3_677
Mo S1 2.465(3) .
Mo S1 2.465(3) 1_565
Mo S1 2.535(4) 3_567
Mo Mo 2.785(3) 3_677
Mo Mo 2.785(3) 3_667
S1 Mo 2.465(3) 1_545
S1 Mo 2.535(4) 3_567
S1 Rb1 3.442(16) 1_545
S1 Rb1 3.442(16) .
S1 Rb2 3.521(16) 1_545
S1 Rb2 3.521(16) .
S2 Mo 2.400(3) 3_667
S2 Mo 2.400(3) 3_677
S2 Rb1 3.543(19) .
S2 Rb2 3.592(19) 1_655
S2 Rb2 3.625(15) 3_678
S2 Rb2 3.625(15) 3_668
S2 Rb1 3.655(15) 3_678
S2 Rb1 3.655(15) 3_668
Rb1 Rb1 2.76(4) 3_678
Rb1 Rb1 2.76(4) 3_668
Rb1 Rb1 3.250(4) 1_565
Rb1 Rb1 3.250(4) 1_545
Rb1 S1 3.442(16) 1_565
Rb1 S2 3.655(15) 3_678
Rb1 S2 3.655(15) 3_668
Rb1 Rb1 3.98(5) 3_568
Rb1 Rb1 3.98(5) 3_578
Rb1 Rb1 5.36(2) 3_658
Rb2 Rb2 2.40(4) 3_568
Rb2 Rb2 2.40(4) 3_578
Rb2 Rb2 3.250(4) 1_565
Rb2 Rb2 3.250(4) 1_545
Rb2 S1 3.521(16) 1_565
Rb2 S2 3.592(19) 1_455
Rb2 S2 3.625(15) 3_678
Rb2 S2 3.625(15) 3_668
Rb2 Rb2 4.35(4) 3_678
Rb2 Rb2 4.35(4) 3_668
Rb2 Rb2 5.187(17) 3_558
