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#$Date: 2023-08-15 11:14:58 +0300 (Tue, 15 Aug 2023) $
#$Revision: 285770 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300709.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300709
loop_
_publ_author_name
'Levin, Aleksandr'
'Khrapova, Ekaterina'
'Kozlov, Daniil'
'Krasilin, Andrei'
'Gusarov, Victor'
_publ_section_title
;
 Structure refinement, microstrains and crystallite sizes of
 Mg-Ni-phyllosilicate nanoscroll powders
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              484
_journal_page_last               502
_journal_paper_doi               10.1107/S1600576722003594
_journal_volume                  55
_journal_year                    2022
_chemical_formula_moiety         'Ni6 Si4 O18 H8'
_chemical_formula_sum            'H8 Ni6 O18 Si4'
_chemical_formula_weight         742.55
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.3411(8)
_cell_length_b                   9.0924(17)
_cell_length_c                   14.6494(19)
_cell_measurement_reflns_used    454
_cell_measurement_temperature    314(1)
_cell_measurement_theta_max      55
_cell_volume                     708.87(19)
_diffrn_ambient_temperature      314(1)
_diffrn_measurement_device_type  'D2 PHASER'
_diffrn_measurement_method       '\q--2\q scan'
_diffrn_radiation_type           'Cu K\a'
_pd_proc_2theta_range_max        110
_pd_proc_2theta_range_min        5
_pd_proc_ls_prof_R_factor        0.0225
_pd_proc_ls_prof_wR_factor       0.0156
_pd_proc_wavelength              1.541874
_pd_spec_description             'fibrous, fine powder, green'
_cod_data_source_file            100NMScopy.cif
_cod_data_source_block           Ni3Si2O5(OH)4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'Ni6 Si4 O18 H8'
_cod_database_code               2300709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'x, -y, z+1/2 '
'x+1/2, y+1/2, 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_attached_hydrogens
_atom_site_B_iso_or_equiv
Ni1 Ni 4 0.8912(10) 0.2044(6) 0.2356(3) 1 0 0.10(2)
Ni2 Ni 4 0.3653(11) 0.3753(6) 0.2326(4) 1 0 0.10(2)
Ni3 Ni 4 0.8852(14) 0.5257(6) 0.2238(5) 1 0 0.10(2)
Si1 Si 4 0.0339(12) 0.3631(10) 0.0389(5) 1 0 0.84(9)
Si2 Si 4 0.5212(13) 0.5381(9) 0.0383(5) 1 0 0.84(9)
O1 O 4 0.9760(36) 0.2037(16) 0.9856(12) 1 0 3.65(10)
O2 O 4 0.2408(28) 0.4785(19) 0.9909(18) 1 0 3.65(10)
O3 O 4 0.7448(39) 0.4266(14) 0.0055(12) 1 0 3.65(10)
O4 O 4 0.0265(21) 0.3576(30) 0.1562(11) 1 0 3.65(10)
O5 O 4 0.5373(21) 0.5380(30) 0.1553(11) 1 0 3.65(10)
O6 O 4 0.7403(24) 0.3701(24) 0.2870(9) 1 1 3.65(10)
O7 O 4 0.2388(26) 0.2038(30) 0.2853(9) 1 1 3.65(10)
O8 O 4 0.5291(20) 0.2051(31) 0.1892(11) 1 1 3.65(10)
O9 O 4 0.2130(24) 0.5538(19) 0.3006(8) 1 1 3.65(10)