A new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties
Bogdan, Tatiana V.; Ivakin, Yurii D.; Chernyshev, Vladimir V.; Mashchenko, Nikolay V.; Koklin, Aleksey E.; Tararushkin, Evgeny V.; Fedoseev, Timofei V.; Skiba, Mariia A.; Bogdan, Viktor I.; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 81 (2025) –; doi:10.1107/S2052520625000745

data_2023425
_publ_section_title
;
 A new crystal phase of calcium stannate CaSn2O4(OH)2 and its
 physico-chemical properties
;
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520625000745
_journal_volume                  81
_journal_year                    2025
_chemical_absolute_configuration unk
_chemical_formula_sum            'Ca H2 O6 Sn2'
_chemical_formula_weight         375.48
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_audit_creation_method           'MRIA,  SHELXL'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8502(6)
_cell_length_b                   15.1396(15)
_cell_length_c                   5.4376(5)
_cell_measurement_reflns_used    232
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      64.81
_cell_measurement_theta_min      5.85
_cell_volume                     481.61(8)
_computing_cell_refinement       'MRIA (Zlokazov & Chernyshev, 1992)'
_computing_data_collection       '<i>DataCollector</i> (PANalytical, 2010)'
_computing_data_reduction        <i>DataCollector</i>
_computing_publication_material  'MRIA, SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'simulated annealing (Zhukov et al., 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_type            Xcelerator
_diffrn_measurement_device       'EMPYREAN (PANanalytical)'
_diffrn_radiation_monochromator  Ni-filter
_diffrn_radiation_source         'line-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Fine focus X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    91.631
_exptl_crystal_density_diffrn    5.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_pd_block_diffractogram_id       CaSnO_pattern
_pd_char_colour                  white
_pd_char_particle_morphology     'no specific habit'
_pd_instr_location
;
 A. N. Frumkin Institute of Physical Chemistry and Electrochemistry RAS,
 Leninsky prospect, 31,
 Moscow 119071, 
 Russian Federation
;
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        130.003
_pd_meas_2theta_range_min        10.000
_pd_meas_number_of_points        7060
_pd_meas_scan_method             cont
_pd_prep_pressure                101
_pd_prep_temperature             295(2)
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        130.003
_pd_proc_2theta_range_min        10.000
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function  'Chebyshev polynomial up to the 5th order'
_pd_proc_ls_pref_orient_corr
;
Texture correction (Ahtee, 1989).
Anisotropic line broadening was taken into account (Popa, 1992).
;
_pd_proc_ls_profile_function     'split-type pseudo-Voigt (Toraya, 1986)'
_pd_proc_ls_prof_R_factor        0.0476
_pd_proc_ls_prof_wR_expected     0.0209
_pd_proc_ls_prof_wR_factor       0.0611
_pd_proc_wavelength              1.5418
_pd_spec_mounting
; 
thin layer on the non-diffracting silicon plate
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_refine_diff_density_max         4.78
_refine_diff_density_min         -3.38
_refine_diff_density_rms         1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.920
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     77
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.078
_refine_ls_shift/su_max          .004
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            tq5022sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               2023425