Temperature-Induced Phase Transition in a Feldspar-Related Compound BaZn2As2O8∙H2O
Gorelova, Liudmila A.; Vereshchagin, Oleg S.; Bocharov, Vladimir N.; Pankin, Dmitrii V.; Đorđević, Tamara; Minerals 12 (2022) 1262–; doi:10.3390/min12101262

data_1567917
_publ_section_title
;
 Temperature-Induced Phase Transition in a Feldspar-Related Compound
 BaZn2As2O8&#x2219;H2O
;
_journal_issue                   10
_journal_name_full               Minerals
_journal_page_first              1262
_journal_paper_doi               10.3390/min12101262
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'As2 Ba H2 O9 Zn2'
_chemical_formula_weight         563.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.346(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2882(3)
_cell_length_b                   10.3940(5)
_cell_length_c                   8.0395(5)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      29.285
_cell_measurement_theta_min      3.212
_cell_volume                     439.97(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      373(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4848
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_min         3.212
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    17.321
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2034
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0680
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                1728
_reflns_number_total             2034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            BaAs2Zn2O8-H2O_100C.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'As2 H2 Ba O9 Zn2'
_cod_database_code               1567917
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87780
_shelx_hkl_checksum              56052