
#=======================================================================
data_global
#=======================================================================

_audit_creation_method                   'Jana2006 Version : 19/04/2016'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic            ?
_journal_date_to_coeditor                ?
_journal_date_from_coeditor              ?
_journal_date_accepted                   ?
_journal_date_printers_first             ?
_journal_date_printers_final             ?
_journal_date_proofs_out                 ?
_journal_date_proofs_in                  ?
_journal_coeditor_name                   ?
_journal_coeditor_code                   ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                 ?
_journal_paper_category                  ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                      ?
_journal_name_full                       'Dalton Transactions'
_journal_year                            ?
_journal_volume                          ?
_journal_issue                           ?
_journal_page_first                      ?
_journal_page_last                       ?
_journal_suppl_publ_number               ?
_journal_suppl_publ_pages                ?

#=======================================================================

# 2. SUBMISSION DETAILS

_publ_contact_author_name                'Tomasz Jaroń'
_publ_contact_author_address

;
Centre of New Technologies, University of Warsaw, Zwirki i Wigury 93, 02089
Warsaw, Poland
;

_publ_contact_author_email               'tjaron@uw.edu.pl'
_publ_contact_author_fax                 '48-22-5540801'
_publ_contact_author_phone               '48-22-5540880'

_publ_requested_journal                  ?
_publ_requested_category                 ?

_publ_contact_letter
; ?
;

#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Wegner, Wojciech'
;
Faculty of Physics, University of Warsaw, Pasteura 5, 02093 Warsaw, Poland
College of Inter-Faculty Individual Studies in Mathematics and Natural Sciences,
University of Warsaw, Stefana Banacha 2C, 02-097 Warsaw, Poland
;
.
?
'Jaroń, Tomasz'
;
Centre of New Technologies, University of Warsaw, Zwirki i Wigury 93, 02089
Warsaw,
Poland
;
.
;
tjaron@uw.edu.pl
;
'Dobrowolski, Michal'
;
Advanced Crystal Engineering Laboratory (aceLAB),
University of Warsaw, ¯wirki i Wigury 101, 02089 Warsaw, Poland
;
.
?
'Dobrzycki, Lukasz'
;
Advanced Crystal Engineering Laboratory (aceLAB),
University of Warsaw, ¯wirki i Wigury 101, 02089 Warsaw, Poland
;
.
?
'Cyranski, Michal'
;
Advanced Crystal Engineering Laboratory (aceLAB),
University of Warsaw, ¯wirki i Wigury 101, 02089 Warsaw, Poland
;
.
?
'Grochala, Wojciech'
;
Centre of New Technologies, University of Warsaw, Zwirki i Wigury 93, 02089
Warsaw, Poland
;
?
?

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006.
Structure Determination Software Programs.
Institute of Physics, Praha, Czech Republic.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    'B5 Cs3 H20 Mg1'
_chemical_formula_weight                 497.25
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .

#=======================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting                   tetragonal
_symmetry_space_group_name_H-M           'I 4/m c m'
_symmetry_space_group_name_Hall          '-I 4 2c'
_symmetry_Int_Tables_number              140

loop_
 _space_group_symop_id
 _space_group_symop_operation_xyz
 1   x,y,z
 2   -x,-y,z
 3   -y,x,z
 4   y,-x,z
 5   -x,y,-z+1/2
 6   x,-y,-z+1/2
 7   y,x,-z+1/2
 8   -y,-x,-z+1/2
 9   -x,-y,-z
 10  x,y,-z
 11  y,-x,-z
 12  -y,x,-z
 13  x,-y,z+1/2
 14  -x,y,z+1/2
 15  -y,-x,z+1/2
 16  y,x,z+1/2
 17  x+1/2,y+1/2,z+1/2
 18  -x+1/2,-y+1/2,z+1/2
 19  -y+1/2,x+1/2,z+1/2
 20  y+1/2,-x+1/2,z+1/2
 21  -x+1/2,y+1/2,-z
 22  x+1/2,-y+1/2,-z
 23  y+1/2,x+1/2,-z
 24  -y+1/2,-x+1/2,-z
 25  -x+1/2,-y+1/2,-z+1/2
 26  x+1/2,y+1/2,-z+1/2
 27  y+1/2,-x+1/2,-z+1/2
 28  -y+1/2,x+1/2,-z+1/2
 29  x+1/2,-y+1/2,z
 30  -x+1/2,y+1/2,z
 31  -y+1/2,-x+1/2,z
 32  y+1/2,x+1/2,z

_cell_length_a                           9.7115(4)
_cell_length_b                           9.7115(4)
_cell_length_c                           16.2540(8)
_cell_angle_alpha                        90
_cell_angle_beta                         90
_cell_angle_gamma                        90
_cell_volume                             1532.97(15)
_cell_measurement_reflns_used    'Not given for powder diffraction'
_cell_measurement_theta_max      120.003
_cell_measurement_theta_min      8.008

_cell_formula_units_Z                    4
_cell_measurement_temperature            298
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn            2.155
_exptl_crystal_density_meas              ?
_exptl_crystal_density_method            ?
_exptl_crystal_description       powder
_exptl_crystal_F_000                     888

_pd_spec_size_axial                      18
_pd_spec_size_equat                      0.3
_pd_spec_size_thick                      ?
_pd_spec_mounting                        'quartz capillary'
_pd_spec_mount_mode                      transmission
_pd_spec_shape                           cylinder
_pd_char_particle_morphology             ?
_pd_char_colour                          white
_pd_prep_cool_rate                       ?
_pd_prep_pressure                        ?
_pd_prep_temperature                     298

_exptl_absorpt_coefficient_mu            55.273
_exptl_absorpt_correction_type           ?
_exptl_absorpt_process_details           ?
_exptl_absorpt_correction_T_min          ?
_exptl_absorpt_correction_T_max          ?
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details                   ?
_pd_instr_location
; ?
;
_pd_calibration_special_details
; ?
;

_diffrn_ambient_temperature              298
_diffrn_source                           ?
_diffrn_source_target                    ?
_diffrn_source_type                      ?
_diffrn_radiation_type                   'Cu K\a'
_diffrn_radiation_wavelength             1.5418
_diffrn_radiation_monochromator          none
_diffrn_measurement_device               ?
_diffrn_measurement_device_type          'Bruker D8 Discover'
_diffrn_detector                         'one-dimensional'
_diffrn_detector_type                    'LYNXEYE'

_pd_meas_scan_method                     cont
_pd_meas_special_details
; ?
;
_pd_meas_number_of_points                9124
_pd_meas_2theta_range_min                8.008
_pd_meas_2theta_range_max                120.003
_pd_meas_2theta_range_inc                0.012

_diffrn_radiation_probe                  x-ray

#=======================================================================

# 8. REFINEMENT DATA

_pd_proc_ls_special_details
; ?
;
_pd_proc_ls_profile_function             'Pseudo-Voigt'
_pd_proc_ls_background_function          '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr             none
_pd_proc_ls_prof_R_factor                0.0075
_pd_proc_ls_prof_wR_factor               0.0111
_pd_proc_ls_prof_wR_expected             0.0099

_refine_special_details
; ?
;

_refine_ls_R_factor_gt                   0.0497
_refine_ls_wR_factor_gt                  0.0495
_refine_ls_R_factor_all                  0.0534
_refine_ls_wR_factor_all                 0.0501
_refine_ls_goodness_of_fit_all           1.13
_refine_ls_restrained_S_gt               ?
_refine_ls_restrained_S_all              ?
_refine_ls_number_parameters             50
_refine_ls_number_restraints             33
_refine_ls_number_constraints            0
_refine_ls_weighting_scheme              sigma
_refine_ls_weighting_details             ?
_refine_ls_hydrogen_treatment            'refall'
_refine_ls_shift/su_max                  0.0494
_refine_ls_shift/su_mean                 0.0038
_refine_diff_density_max                 ?
_refine_diff_density_min                 ?
_refine_ls_extinction_method             ?
_refine_ls_extinction_coef               ?

_pd_proc_2theta_range_min                8.008
_pd_proc_2theta_range_max                120.003
_pd_proc_2theta_range_inc                0.012
loop_
_pd_proc_wavelength     1.54051  1.54433

_pd_block_diffractogram_id               ?

_pd_proc_info_excluded_regions           ?
_pd_proc_info_data_reduction             ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 B    0.0090  0.0039
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Cs  -0.7457  7.9052
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Mg   0.1719  0.1771
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection               ?
_computing_cell_refinement               ?
_computing_data_reduction                ?
_computing_structure_solution            ?
_computing_structure_refinement          ?
_computing_molecular_graphics            ?
_computing_publication_material          ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
B1 . H1 . 1.15 0.001
B1 . H1 16_455 1.15 0.001
B1 . H2 . 1.15 0.001
B1 . H3 . 1.15 0.001
B2 . H4 . 1.15 0.001
B2 . H4 2_555 1.15 0.001
B2 . H4 3_555 1.15 0.001
B2 . H4 4_555 1.15 0.001

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
H1 . B1 . H1 16_455 109.47 0.01
H1 . B1 . H2 . 109.47 0.01
H1 . B1 . H3 . 109.47 0.01
H1 16_455 B1 . H2 . 109.47 0.01
H1 16_455 B1 . H3 . 109.47 0.01
H2 . B1 . H3 . 109.47 0.01
H4 . B2 . H4 2_555 109.47 0.01
H4 . B2 . H4 11_555 109.47 0.01
H4 . B2 . H4 12_555 109.47 0.01
H4 2_555 B2 . H4 11_555 109.47 0.01
H4 2_555 B2 . H4 12_555 109.47 0.01
H4 11_555 B2 . H4 12_555 109.47 0.01
H4 3_555 B2 . H4 4_555 109.47 0.01
H4 3_555 B2 . H4 9_555 109.47 0.01
H4 3_555 B2 . H4 10_555 109.47 0.01
H4 4_555 B2 . H4 9_555 109.47 0.01
H4 4_555 B2 . H4 10_555 109.47 0.01
H4 9_555 B2 . H4 10_555 109.47 0.01

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
Mg1 . H1 . 1 0.001
Mg1 . H1 2_565 1 0.001
Mg1 . H1 5_555 1 0.001
Mg1 . H1 6_565 1 0.001
Mg1 . H1 11_455 1 0.001
Mg1 . H1 12_555 1 0.001
Mg1 . H1 15_555 1 0.001
Mg1 . H1 16_455 1 0.001

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Cs1 Cs 0.67109(14) 1.17109(14) 0 Uiso 0.0677(7) 8 1 d . . .
  Cs2 Cs 0 0 0.25 Uiso 0.1021(12) 4 1 d . . .
  Mg1 Mg 0 0.5 0.25 Uiso 0.045(4) 4 1 d . . .
  B1 B 0.13702(4) 0.63702(4) 0.1583(10) Uiso 0.108(7) 16 1 d . . .
  H1 H 0.02031(6) 0.65704(5) 0.15832(3) Uiso 0.13 32 1 d . . .
  H2 H 0.1853(17) 0.6853(17) 0.101(2) Uiso 0.13 16 1 d . . .
  H3 H 0.1854(17) 0.6854(17) 0.216(2) Uiso 0.13 16 1 d . . .
  B2 B 0 0 0 Uiso 0.108(7) 4 1 d . . .
  H4 H -0.09669(4) 0 0.040849(18) Uiso 0.13 32 0.5 d . . .

loop_
 _atom_site_aniso_label
 _atom_site_aniso_type_symbol
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_12
 _atom_site_aniso_U_13
 _atom_site_aniso_U_23
 ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_1
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
  Cs1 B1 . 2_675 3.683(12) ?
  Cs1 B1 . 24_665 3.683(12) ?
  Cs1 H1 . 4_565 3.1774(10) ?
  Cs1 H1 . 21_555 3.1774(10) ?
  Cs1 H1 . 11_565 3.1774(10) ?
  Cs1 H1 . 30_555 3.1774(10) ?
  Cs1 H2 . 2_675 2.56(3) ?
  Cs1 H2 . 24_665 2.56(3) ?
  Cs1 B2 . 1_665 3.6005(14) ?
  Cs1 B2 . 21_565 3.6005(14) ?
  Cs1 H4 . 1_665 2.8788(14) ?
  Cs1 H4 . 23_565 2.8788(14) ?
  Cs1 H4 . 10_665 2.8788(14) ?
  Cs1 H4 . 32_565 2.8788(14) ?
  Mg1 B1 . . 2.401(10) ?
  Mg1 B1 . 2_565 2.401(10) ?
  Mg1 B1 . 5_555 2.401(10) ?
  Mg1 B1 . 6_565 2.401(10) ?
  Mg1 H1 . . 2.1414(5) ?
  Mg1 H1 . 2_565 2.1414(5) ?
  Mg1 H1 . 5_555 2.1414(5) ?
  Mg1 H1 . 6_565 2.1414(5) ?
  Mg1 H1 . 27_455 2.1414(5) ?
  Mg1 H1 . 28_555 2.1414(5) ?
  Mg1 H1 . 31_555 2.1414(5) ?
  Mg1 H1 . 32_455 2.1414(5) ?
  B1 H1 . . 1.1499(7) ?
  B1 H1 . 32_455 1.1499(7) ?
  B1 H2 . . 1.15(3) ?
  B1 H3 . . 1.15(3) ?
  B2 H4 . . 1.1500(4) ?
  B2 H4 . 2_555 1.1500(4) ?
  B2 H4 . 3_555 1.1500(4) ?
  B2 H4 . 4_555 1.1500(4) ?
  B2 H4 . 9_555 1.1500(4) ?
  B2 H4 . 10_555 1.1500(4) ?
  B2 H4 . 11_555 1.1500(4) ?
  B2 H4 . 12_555 1.1500(4) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_2
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
  B1 Mg1 B1 . . 2_565 103.2(4) ?
  B1 Mg1 B1 . . 5_555 112.7(2) ?
  B1 Mg1 B1 . . 6_565 112.7(2) ?
  B1 Mg1 B1 2_565 . 5_555 112.7(2) ?
  B1 Mg1 B1 2_565 . 6_565 112.7(2) ?
  B1 Mg1 B1 5_555 . 6_565 103.2(4) ?

   # start Validation Reply Form
_vrf_TYPE032_I
;
PROBLEM: _cell_measurement_reflns_used is not of type numb.
RESPONSE: 'Value not given for powder diffraction'
;
_vrf_PLAT183_I
;
PROBLEM: Missing _cell_measurement_reflns_used value .... Please Do !
RESPONSE: 'Value not given for powder diffraction'
;
# end Validation Reply Form