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_2104297
_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_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_hydrogens   geom
_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),
SHELX-97
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.260(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5237(8)
_cell_length_b                   7.6440(4)
_cell_length_c                   18.8500(10)
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.8811
_cell_measurement_theta_min      2.1189
_cell_volume                     1888.58(19)
_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, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.4012
_diffrn_measured_fraction_theta_full 0.311
_diffrn_measured_fraction_theta_max 0.311
_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  0.1300
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7020
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    8.264
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    4.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.885
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0538P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                791
_reflns_number_total             1154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5075.cif
_cod_data_source_block           II
_cod_original_cell_volume        1888.58(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2104297