Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study
Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V.; IUCrJ 4 (2017) –; doi:10.1107/S2052252517008624

data_1546476
_publ_section_title
;
 Structural aspects of displacive transformations: what can optical
 microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~&#x00B7;10H~2~O
 as a case study
;
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252517008624
_journal_volume                  4
_journal_year                    2017
_chemical_formula_sum            'C3 H6 O9 Sm'
_chemical_formula_weight         336.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.393(3)
_cell_angle_gamma                90
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_cell_length_c                   9.4986(4)
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_cell_measurement_theta_max      28.1986
_cell_measurement_theta_min      2.0746
_cell_volume                     785.04(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4769
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.187
_diffrn_reflns_theta_max         26.311
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    7.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.846
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1181
_reflns_number_total             1595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5002.cif
_cod_data_source_block           II
_cod_database_code               1546476
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              34658
_shelx_hkl_checksum              78655