#------------------------------------------------------------------------------
#$Date: 2020-08-04 04:11:03 +0200 (mar 04 de ago de 2020) $
#$Revision: 254766 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/78/4517837.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_4517837
loop_
_publ_author_name
'Gordeeva, Alisa'
'Hsu, Ying-Jui'
'Jenei, Istvan Z.'
'Brant Carvalho, Paulo H. B.'
'Simak, Sergei I.'
'Andersson, Ove'
'Häussermann, Ulrich'
_publ_section_title
;
 Layered Zinc Hydroxide Dihydrate,
 Zn₅(OH)₁₀·2H₂O, from Hydrothermal
 Conversion of ε-Zn(OH)₂ at Gigapascal Pressures and its
 Transformation to Nanocrystalline ZnO.
;
_journal_issue                   28
_journal_name_full               'ACS omega'
_journal_page_first              17617
_journal_page_last               17627
_journal_paper_doi               10.1021/acsomega.0c02075
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'Zn5 (OH)10 ,2 H2O'
_chemical_formula_moiety         'O10 Zn5, 2(O)'
_chemical_formula_structural     'Zn5 (OH)10 (H2O)2'
_chemical_formula_sum            'O12 Zn5'
_chemical_formula_weight         518.95
_chemical_name_systematic        'Zinc Hydroxide Dihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.86(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.342(7)
_cell_length_b                   6.244(6)
_cell_length_c                   10.989(7)
_cell_measurement_temperature    298
_cell_volume                     1033.8(13)
_computing_cell_refinement
'FullProf Suite(Rodriguez-Carvajal, J., 1990)'
_computing_structure_solution    'FOX (Favre-nicolin, V.; Cern, R., 2002)'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Panalytical XPert Alpha1'
_diffrn_radiation_monochromator  'Ge 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_source_target            Cu
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate like nano powder'
_exptl_crystal_F_000             984.00
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_instr_location
; 
Materials Analysis Center at Arrhenius Laboratory,
Department of Materials and Environmental Chemistry, 
Stockholm University, 
SE-106 91 Stockholm, 
Sweden
;
_pd_meas_2theta_range_inc        0.013002
_pd_meas_2theta_range_max        109.9896
_pd_meas_2theta_range_min        10.0846
_pd_meas_number_of_points        7686
_pd_meas_scan_method             cont
_pd_prep_pressure                2000000
_pd_prep_temperature             373
_pd_proc_2theta_range_inc        0.013002
_pd_proc_2theta_range_max        109.9896
_pd_proc_2theta_range_min        10.0846
_pd_proc_ls_background_function
;
Linear interpolation between 18 given points
;
_pd_proc_ls_profile_function
;Thompson-Cox-Hastings pseudo-Voigt 
convoluted with axial divergence asymmetry function
;
_pd_proc_ls_prof_R_factor        0.048918
_pd_proc_ls_prof_wR_expected     0.035188
_pd_proc_ls_prof_wR_factor       0.062960
_pd_spec_mounting
' powder fixed by ethanol to a zero background sample holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_goodness_of_fit_all   3.2013
_refine_ls_number_parameters     60
_refine_ls_R_I_factor            0.030127
_refine_ls_shift/su_max          0.0454
_reflns_number_gt                652
_cod_data_source_file            ao0c02075_si_003.cif
_cod_data_source_block           ZincHydroxideDihydrate
_cod_depositor_comments          'Adding full bibliography for 4517837.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4517837
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Zn1 Zn 8 f 0.4983(4) 0.24757(17) 0.0004(5) 0.05770(40) 1 0
Zn2 Zn 4 e 0.000000 0.0003(10) 0.250000 0.05770(40) 1 0
Zn3 Zn 8 f 0.38168(8) 0.0004(7) 0.21436(12) 0.05770(40) 1 0
O1 O 8 f 0.2533(4) 0.019(2) 0.1632(5) 0.05970(80) 1 1
O2 O 8 f 0.0860(7) 0.2406(18) 0.1912(11) 0.05970(80) 1 1
O3 O 8 f 0.4315(4) 0.486(3) 0.0730(5) 0.05970(80) 1 1
O4 O 8 f 0.4268(8) 0.2597(18) 0.3236(11) 0.05970(80) 1 1
O5 O 8 f 0.0785(4) 0.492(3) 0.4417(5) 0.05970(80) 1 1
O6 O 8 f 0.2497(4) 0.0660(13) 0.4098(7) 0.07100(30) 1 2
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.54910 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04920 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
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
Zn2 O2 Zn3 1_655 3_655 5_555 121.760(569) yes
Zn3 O2 Zn1 5_555 3_655 8_555 121.071(560) yes
Zn2 O2 Zn1 1_655 3_655 8_555 91.529(449) yes
Zn1 O3 Zn2 1_555 1_555 5_555 101.42(54) yes
Zn2 O3 Zn1 5_555 3_655 4_565 96.682(504) yes
Zn1 O3 Zn1 . . . 95.203(746) yes
Zn3 O4 Zn1 . 1_555 3_655 125.943(590) yes
Zn3 O4 Zn2 . 1_555 5_555 118.584(573) yes
Zn1 O4 Zn2 . 3_655 5_555 98.180(519) yes
Zn1 O5 Zn3 3_655 5_545 3_655 121.774(323) yes
Zn1 O5 Zn1 . . . 92.985(731) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 2.0522(150) . 1_555 yes
Zn1 O4 2.0566(123) . 3_655 yes
Zn1 O5 2.1135(148) . 8_554 yes
Zn1 O5 2.1500(152) . 7_545 yes
Zn1 O3 2.2149(153) . 2_665 yes
Zn1 O2 2.255(12) . 6_555 yes
Zn2 O3 2.0311(52) . 7_545 yes
Zn2 O3 2.0311(52) . 5_445 yes
Zn2 O4 2.1248(131) . 5_445 yes
Zn2 O4 2.1248(131) . 7_545 yes
Zn2 O2 2.1751(124) . 3_555 yes
Zn2 O2 2.1751(124) . 1_555 yes
Zn3 O5 1.9266(62) . 7_545 yes
Zn3 O2 1.9393(118) . 7_545 yes
Zn3 O1 1.9472(61) . 1_555 yes
Zn3 O4 2.0564(117) . 1_555 yes
loop_
_pd_proc_wavelength
1.540560
