The structures and phase transitions in 4-aminopyridinium tetraaquabis(sulfato)iron(III), (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]
Bednarchuk, Tamara J.; Hornfeck, Wolfgang; Kinzhybalo, Vasyl; Zhou, Zhengyang; Dušek, Michal; Pietraszko, Adam; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013155

data_2108551
_publ_section_title
;
 The structures and phase transitions in 4-aminopyridinium
 tetraaquabis(sulfato)iron(III),
 (C~5~H~7~N~2~)[Fe^III^(H~2~O)~4~(SO~4~)~2~]
;
_journal_coeditor_code           DQ5037SUP1
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013155
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C5 H15 Fe N2 O12 S2'
_chemical_formula_weight         415.1
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_ssg_name            X2/c(\a0\g)0s
_symmetry_cell_setting           monoclinic
_audit_creation_method           'Jana2006 Version : 31/08/2019'
_cell_angle_alpha                90
_cell_angle_beta                 100.87(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.175(11)
_cell_length_b                   17.217(5)
_cell_length_c                   6.769(2)
_cell_measurement_reflns_used    7559
_cell_measurement_temperature    194.9(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.41
_cell_modulation_dimension       1
_cell_volume                     1393.4(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.12b (Rigaku OD, 2015)'
_diffrn_ambient_temperature      194.9
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6249
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23241
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_density_diffrn    1.9789
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.295
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       5320(160)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.28
_refine_ls_goodness_of_fit_ref   2.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    105
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0471
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                3721
_reflns_number_total             5282
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dq5037sup1.cif
_cod_data_source_block           PhaseIII
_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.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' 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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C5 N2 O12 S2 Fe H15'
_cod_database_code               2108551
_cod_database_fobs_code 2108551