Incommensurately modulated structure of Zn<sub>4</sub>Si<sub>2</sub>O<sub>7</sub>(OH)<sub>2</sub>·H<sub>2</sub>O at high pressure.
Gajda, Roman; Sławiński, Wojciech; Poręba, Tomasz; Parafiniuk, Jan; Mezouar, Mohamed; Dera, Przemysław; Woźniak, Krzysztof; IUCrJ 12 (2025) –; doi:10.1107/S2052252524011060

data_1573359
_publ_section_title
;
 Incommensurately modulated structure of
 Zn<sub>4</sub>Si<sub>2</sub>O<sub>7</sub>(OH)<sub>2</sub>&#xb7;H<sub>2</sub>O
 at high pressure.
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524011060
_journal_volume                  12
_journal_year                    2025
_chemical_formula_sum            'H0 O10 Si2 Zn4'
_chemical_formula_weight         477.7
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_space_group_ssg_name            Pnn2(0\b0)000
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0977(6)
_cell_length_b                   10.5415(10)
_cell_length_c                   5.0266(2)
_cell_measurement_reflns_used    9580
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      2.36
_cell_modulation_dimension       1
_cell_volume                     429.08(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024) (IMPORT)'
_computing_data_reduction        'CrysAlisPro 1.171.43.105a (Rigaku OD, 2024)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.44
_diffrn_measured_fraction_theta_max 0.44
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2229
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_index_m_1_max 2
_diffrn_reflns_limit_index_m_1_min -2
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7097
_diffrn_reflns_theta_full        10.71
_diffrn_reflns_theta_max         10.71
_diffrn_reflns_theta_min         1.5
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.105a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.6973
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.80
_refine_diff_density_min         -3.29
_refine_ls_abs_structure_details '  0 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    9.1391
_refine_ls_goodness_of_fit_ref   7.7139
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     74
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.2921
_refine_ls_R_factor_gt           0.1875
_refine_ls_shift/su_max          3.3944
_refine_ls_shift/su_mean         0.3229
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2390
_reflns_number_gt                2127
_reflns_number_total             3955
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fc5081.cif
_cod_data_source_block           I
_cod_database_code               1573359