X-ray diffraction study of the phase transition of K~2~Mn~2~(BeF~4~)~3~: a new type of low-temperature structure for langbeinites
Guelylah, A.; Madariaga, G.; Petricek, V.; Breczewski, T.; Aroyo, M. I.; Bocanegra, E. H.; Acta Crystallographica Section B 57 (2001) 221–230; doi:10.1107/S0108768100019960

data_2103645
_publ_contact_author
;
     Guelylah, A.
     Dpto. Fisica de la Materia Condensada
     Facultad de Ciencias
     Apdo. 644
     48080 Bilbao
     Spain
;
_publ_section_title
;
 X-ray diffraction study of the phase transition of
 K~2~Mn~2~(BeF~4~)~3~: a new type of low-temperature structure for
 langbeinites
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               230
_journal_paper_doi               10.1107/S0108768100019960
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K2 Mn2 (BeF4)3'
_chemical_formula_moiety         'Be3 F12 K2 Mn2'
_chemical_formula_sum            'Be3 F12 K2 Mn2'
_chemical_formula_weight         443.1
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90.010(10)
_cell_formula_units_Z            8
_cell_length_a                   10.0690(8)
_cell_length_b                   20.136(2)
_cell_length_c                   10.0329(4)
_cell_measurement_reflns_used    'powder diffraction measurements'
_cell_measurement_temperature    177
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      4.41
_cell_volume                     2034.2(3)
_computing_cell_refinement       Fullprof
_computing_data_collection       CAD4VPC
_computing_data_reduction        JANA98
_computing_molecular_graphics    ORTEP
_computing_publication_material  JANA98
_computing_structure_refinement  JANA98
_computing_structure_solution    JANA98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19227
_diffrn_reflns_theta_max         29.84
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  .512
_exptl_absorpt_correction_T_min  .502
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   JANA98
_exptl_crystal_colour            'Light pink'
_exptl_crystal_density_diffrn    2.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Spherical
_exptl_crystal_F_000             1664
_exptl_crystal_size_rad          .140(10)
_refine_diff_density_max         5.26
_refine_diff_density_min         -5.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.26
_refine_ls_goodness_of_fit_obs   3.26
_refine_ls_number_parameters     260
_refine_ls_number_reflns         12644
_refine_ls_R_factor_all          .119
_refine_ls_R_factor_gt           .064
_refine_ls_shift/esd_max         .0003
_refine_ls_shift/esd_mean        .0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .056
_refine_ls_wR_factor_ref         .055
_reflns_number_observed          8783
_reflns_number_total             12644
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ck0001.cif
_cod_data_source_block           kmb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
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:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
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_cell_volume        2034.2(2)
_cod_original_sg_symbol_Hall     'P 21'
_cod_database_code               2103645