Redetermination of the crystal structure of potassium lithium molybdate monohydrate, KLiMoO4·H2O
Park, Garam; Oh, In-Hwan; Kyeong Yu, Su; Park, Hyun-Min; Kim, Ho-Sung; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1221–1222; doi:10.1515/ncrs-2016-0141

data_8107151
_publ_section_title
;
 Redetermination of the crystal structure of potassium lithium molybdate
 monohydrate, KLiMoO4&#x00B7;H2O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1221
_journal_page_last               1222
_journal_paper_doi               10.1515/ncrs-2016-0141
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;
'Mo O4, H2 O, K, Li'          
;
_chemical_formula_sum            'H2 K Li Mo O5'
_chemical_formula_weight         224.0
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.606(1)
_cell_length_b                   7.742(1)
_cell_length_c                   12.845(2)
_cell_measurement_reflns_used    8017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.44
_cell_measurement_theta_min      3.62
_cell_volume                     1054.7(2)
_computing_cell_refinement       'Bruker SAINT [8]'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT [8]'
_computing_molecular_graphics
;
Diamond Version 3.2.e [12]
;
_computing_publication_material  'PublCIF [13]'
_computing_structure_refinement  'SHELXL-2014 [7]'
_computing_structure_solution    'SIR92 [11]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.913
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            136629
_diffrn_reflns_point_group_measured_fraction_full 0.913
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         73.919
_diffrn_reflns_theta_min         3.172
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS [10]'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.183(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         10396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.5416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8140
_reflns_number_total             10396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0141_suppl.cif
_cod_data_source_block           oO3_25tr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_cell_volume        1054.8(2)
_cod_database_code               8107151