Strong hydrogen bonding in a dense hydrous magnesium silicate discovered by neutron Laue diffraction
Purevjav, Narangoo; Okuchi, Takuo; Hoffmann, Christina; IUCrJ 7 (2020) –; doi:10.1107/S2052252520003036

data_1557713
_publ_section_title
;
 Strong hydrogen bonding in a dense hydrous magnesium silicate discovered
 by neutron Laue diffraction
;
_journal_issue                   3
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252520003036
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety         'D2.15 Mg2.28 O6 Si1.32'
_chemical_formula_sum            'D2.15 Mg2.28 O6 Si1.32'
_chemical_formula_weight         192.852
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
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'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
_audit_creation_date             2019-05-10T20:32
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' 2019-05-10T20:32  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
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_cell_length_a                   2.9647(4)
_cell_length_b                   2.9647(4)
_cell_length_c                   13.8892(3)
_cell_measurement_temperature    100
_cell_volume                     105.72(2)
_computing_cell_refinement       Mantidplot
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        Mantidplot
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100
_diffrn_measurement_device_type  'single-crystal diffractometer'
_diffrn_measurement_method       Laue
_diffrn_radiation_type           neutron
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.025
_exptl_crystal_description       planar
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_pd_block_id
2019-05-10T20:32|PHASE-E-08-20190409|Narangoo_Purevjav|Overall
_refine_ls_extinction_coef       1.059E-04
_refine_ls_extinction_method     Lorentzian-type-I
_refine_ls_goodness_of_fit_all   2.02
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_ref         0.053
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fs5179.cif
_cod_data_source_block           PHASE-E-08-20190409_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (421 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (94 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        105.72(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               1557713