Polymorphism of K~2~Co~2~Mo~3~O~12~: variations in the packing schemes and changes in molybdenum coordination under high pressure
Engel, J. M.; Ahsbahs, H.; Fuess, H.; Ehrenberg, H.; Acta Crystallographica Section B 65 (2009) 29–35; doi:10.1107/S0108768108038536

data_2104295
_publ_section_title
;
 Polymorphism of K~2~Co~2~Mo~3~O~12~: variations in the packing schemes
 and changes in molybdenum coordination under high pressure
;
_journal_coeditor_code           SN5075
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              29
_journal_page_last               35
_journal_paper_doi               10.1107/S0108768108038536
_journal_volume                  65
_journal_year                    2009
_chemical_formula_sum            'Co2 K2 Mo3 O12'
_chemical_formula_weight         675.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.4 (release 06-08-2006 CrysAlis171 .NET)
(compiled Aug  6 2006,16:44:45),
SHELXL-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.247(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.00930(10)
_cell_length_b                   8.9624(2)
_cell_length_c                   19.9977(4)
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.1370
_cell_measurement_theta_min      2.5068
_cell_volume                     1193.09(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.4 (release 06-08-2006 CrysAlis171 .NET)
(compiled Aug  6 2006,16:44:45)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.4 (release 06-08-2006 CrysAlis171 .NET)
(compiled Aug  6 2006,16:44:45)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.4 (release 06-08-2006 CrysAlis171 .NET)
(compiled Aug  6 2006,16:44:45)
;
_computing_molecular_graphics    'Brandenburg et. al. Diamond 3.0b'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur (TM) Single Crystal X-ray Diffractometer
with Sapphire CCD Detector.
;
_diffrn_measurement_method
;
Rotation method data acquisition using omega and phi scans.
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8014
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    6.590
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.4 (release 06-08-2006 CrysAlis171 .NET)
(compiled Aug  6 2006,16:44:45)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    3.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.1360
_exptl_crystal_size_mid          0.1084
_exptl_crystal_size_min          0.0610
_refine_diff_density_max         2.941
_refine_diff_density_min         -1.605
_refine_ls_extinction_coef       0.0075(7)
_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   1.237
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0980P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                2152
_reflns_number_total             2435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5075.cif
_cod_data_source_block           alpha
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104295