#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/71/1507135.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1507135
loop_
_publ_author_name
'Černý, Radovan'
'Ravnsbæk, Dorthe B.'
'Schouwink, Pascal'
'Filinchuk, Yaroslav'
'Penin, Nicolas'
'Teyssier, Jeremie'
'Smrčok, L'ubomír'
'Jensen, Torben R.'
_publ_section_title
;
 Potassium Zinc Borohydrides Containing Triangular [Zn(BH4)3]−and
 Tetrahedral [Zn(BH4)xCl4--x]2--Anions
;
_journal_issue                   1
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              1563
_journal_paper_doi               10.1021/jp209848r
_journal_volume                  116
_journal_year                    2012
_chemical_formula_sum            'B1.89 Cl2.11 H16 K2 Zn'
_chemical_formula_weight         254.94
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.737(24)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3628(38)
_cell_length_b                   9.1099(25)
_cell_length_c                   7.3394(24)
_cell_measurement_temperature    100
_cell_volume                     822.5(4)
_computing_structure_refinement  TOPAS
_computing_structure_solution    FOX
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate'
_diffrn_detector_type            'MAR 345'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72846
_pd_char_particle_morphology     spherical
_pd_instr_location               ' SNBL`ESRF Grenoble'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        23.46900
_pd_meas_2theta_range_min        2.05600
_pd_meas_number_of_points        1110
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        23.0
_pd_proc_2theta_range_min        4.0
_pd_proc_ls_background_function
;
Chebyshev polynomials
;
_pd_proc_ls_pref_orient_corr     ' No'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_wR_factor       4.56
_pd_proc_wavelength              0.72846
_pd_spec_mounting                ' cappilary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_thick              0.8
_refine_ls_R_I_factor            1.76
_cod_data_source_file            jp209848r_si_003.cif
_cod_data_source_block           K2Zn(BH4)4
_cod_original_cell_volume        822.45(43)
_cod_original_sg_symbol_H-M      P_21/n
_cod_database_code               1507135
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cwr_factor      8.84
_pd_proc_ls_prof_chi2            18000.
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
K1 K 0 0.4303(21) 0.1212(23) 0.2507(37) 1 1.2(11)
K2 K 0 0.6948(16) 0.5037(32) 0.2158(39) 1 1.2(11)
Zn1 Zn 0 0.08248(99) 0.2234(13) 0.2398(20) 1 0.5(12)
B1 B 0 0.623(7) -0.84(1) 0.03(1) 0.307(60) 0.5(23)
Cl1 Cl 0 0.623(7) -0.84(1) 0.03(1) 0.693(60) 0.5(23)
H11 H 0 0.64(4) -0.90(5) -0.11(6) 1 0.5(23)
H12 H 0 0.70(4) -0.84(5) 0.13(6) 1 0.5(23)
H13 H 0 0.56(4) -0.91(5) 0.10(6) 1 0.5(23)
H14 H 0 0.59(4) -0.72(5) 0.01(6) 1 0.5(23)
B2 B 0 0.058(8) -0.042(6) 0.28(1) 0.788(50) 0.5(23)
Cl2 Cl 0 0.058(8) -0.042(6) 0.28(1) 0.212(50) 0.5(23)
H21 H 0 0.04(5) -0.02(5) 0.13(5) 1 0.5(23)
H22 H 0 0.01(5) 0.04(5) 0.36(5) 1 0.5(23)
H23 H 0 0.15(5) -0.03(5) 0.33(5) 1 0.5(23)
H24 H 0 0.03(5) -0.16(5) 0.31(5) 1 0.5(23)
B3 B 0 0.606(5) 0.802(7) 0.351(9) 0.446(49) 0.5(23)
Cl3 Cl 0 0.606(5) 0.802(7) 0.351(9) 0.554(49) 0.5(23)
H31 H 0 0.56(2) 0.81(3) 0.20(3) 1 0.5(23)
H32 H 0 0.55(2) 0.86(3) 0.45(3) 1 0.5(23)
H33 H 0 0.69(2) 0.85(3) 0.36(3) 1 0.5(23)
H34 H 0 0.61(2) 0.68(3) 0.39(3) 1 0.5(23)
B4 B 0 0.219(5) 0.23(1) 0.03(1) 0.335(55) 0.5(23)
Cl4 Cl 0 0.219(5) 0.23(1) 0.03(1) 0.665(55) 0.5(23)
H41 H 0 0.12(2) 0.23(4) 0.00(5) 1 0.5(23)
H42 H 0 0.24(2) 0.30(4) 0.17(5) 1 0.5(23)
H43 H 0 0.26(2) 0.28(4) -0.09(5) 1 0.5(23)
H44 H 0 0.25(2) 0.11(4) 0.06(5) 1 0.5(23)
