Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate
Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander; IUCrJ 8 (2021) 139–147; doi:10.1107/S2052252520015912

data_1559961
_publ_section_title
;
 Single-crystal-to-single-crystal phase transitions of commensurately
 modulated sodium saccharinate 1.875-hydrate
;
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              139
_journal_page_last               147
_journal_paper_doi               10.1107/S2052252520015912
_journal_volume                  8
_journal_year                    2021
_chemical_formula_sum            'C7 H4 N Na O4.875 S'
_chemical_formula_weight         235.2
_chemical_name_common            'Sodium Saccharinate 1.875-Hydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-C 1'
_space_group_name_H-M_alt        'C -1'
_space_group_ssg_name            C-1(\a\b0)0
_symmetry_cell_setting           triclinic
_cell_angle_alpha                89.9808(13)
_cell_angle_beta                 93.51100(10)
_cell_angle_gamma                89.9763(14)
_cell_formula_units_Z            16
_cell_length_a                   18.57290(10)
_cell_length_b                   7.08190(10)
_cell_length_c                   29.02330(10)
_cell_measurement_temperature    40
_cell_modulation_dimension       1
_cell_volume                     3810.31(6)
_diffrn_ambient_temperature      40
_diffrn_detector                 'Pilatus CdTe 1M'
_diffrn_measured_fraction_theta_full 0.88
_diffrn_measured_fraction_theta_max 0.82
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Huber four-circle diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  'Si111 and Si311'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_index_m_1_max 4
_diffrn_reflns_limit_index_m_1_min -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            214582
_diffrn_reflns_theta_full        15.83
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         1.55
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS, Program for Empirical Absorption Correction of Area Detector Data, G. M. Sheldrick, 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.6397
_exptl_crystal_description       prism
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.00
_refine_ls_goodness_of_fit_ref   2.49
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    2224
_refine_ls_number_parameters     2045
_refine_ls_number_reflns         52280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.2663
_refine_ls_shift/su_mean         0.0167
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                34261
_reflns_number_total             52280
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lt5033.cif
_cod_data_source_block           40K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1559957--1559961.cif.
;
_cod_original_formula_sum        'C7 H4 N1 Na1 O4.875 S1'
_cod_database_code               1559961
_jana_cell_commen_supercell_matrix_1_1 1
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_jana_cell_commen_supercell_matrix_2_2 4
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_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0