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_1559957
_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           15
_space_group_name_Hall           '-C 2yac'
_space_group_name_H-M_alt        'C 1 2/n 1'
_space_group_ssg_name            C2/c(0\b0)s0
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 93.7725
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7488
_cell_length_b                   7.1526
_cell_length_c                   29.1812
_cell_measurement_temperature    298
_cell_modulation_dimension       1
_cell_volume                     3904.797
_diffrn_ambient_temperature      298
_diffrn_detector                 'Pilatus CdTe 1M'
_diffrn_measured_fraction_theta_full 0.88
_diffrn_measured_fraction_theta_max 0.83
_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  0.1099
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_limit_h_max       30
_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            219920
_diffrn_reflns_theta_full        16.08
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.53
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.143
_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    1.6001
_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         1.10
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.32
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    710
_refine_ls_number_parameters     1702
_refine_ls_number_reflns         53543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.0181
_refine_ls_shift/su_mean         0.0001
_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          0.0489
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                23243
_reflns_number_total             53543
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lt5033.cif
_cod_data_source_block           298K_2nd
_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               1559957
_jana_cell_commen_supercell_matrix_1_1 1
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_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 4
_jana_cell_commen_supercell_matrix_2_3 0
_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