The role of second coordination-sphere interactions in incommensurately modulated structures, using β-K~5~Yb(MoO~4~)~4~ as an example
Alla Arakcheeva; Gervais Chapuis; Vaclav Petricek; Vladimir Morozov; Acta Crystallographica Section B 61 (2005) 400–406; doi:10.1107/S010876810501726X

data_2100220
_publ_section_title
;
 The role of second coordination-sphere interactions in
 incommensurately modulated structures, using \b-K~5~Yb(MoO~4~)~4~ as
 an example
;
_journal_coeditor_code           SN5021
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              400
_journal_page_last               406
_journal_paper_doi               10.1107/S010876810501726X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety
;
K5Yb(MoO4)4
;
_chemical_formula_sum            'K5 Mo4 O16 Yb'
_chemical_formula_weight         1008.3
_chemical_name_systematic
' Double potassium ytterbium molybdenum oxide'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ?P?
_cell_angle_alpha                90
_cell_angle_beta                 136.625(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4054(16)
_cell_length_b                   6.1157(12)
_cell_length_c                   19.7751(18)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.7
_cell_measurement_theta_min      5.3
_cell_volume                     864.2(3)
_computing_cell_refinement
; CRYSALIS DATA REDUCTION (KM4 Software, Version 1.170.8
(release 17.09.2002 CrysAlis170 VC++),
NADA program, Schonleber, Meyer and Chapuis, 2001
;
_computing_data_collection
; Oxford Diffraction Ltd, 2001. CrysAlis Software System, Vertion 1.166.
Oxford. England.
;
_computing_data_reduction
; CRYSALIS DATA REDUCTION (KM4 Software, Version 1.170.8
(release 17.09.2002 CrysAlis170 VC++))
;
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_solution    '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 67857
_diffrn_measured_fraction_theta_max 40
_diffrn_measurement_device_type  KM4
_diffrn_measurement_method       'CCD detector KM4CCD/SAPPHIRE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.12
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            67857
_diffrn_reflns_reduction_process 67857
_diffrn_reflns_theta_full        69.32
_diffrn_reflns_theta_max         69.32
_diffrn_reflns_theta_min         0.67
_exptl_absorpt_coefficient_mu    9.458
_exptl_absorpt_correction_T_max  0.1996
_exptl_absorpt_correction_T_min  0.1589
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.8733(13)
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             925
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         5.24
_refine_diff_density_min         -5.20
_refine_ls_extinction_coef       0.021(6)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   2.89
_refine_ls_number_parameters     94
_refine_ls_number_reflns         3412
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.00002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                3412
_reflns_number_total             6142
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sn5021.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'K5 Mo4 O16 Yb1'
_cod_database_code               2100220