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_2108550
_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                 100.715(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1601(3)
_cell_length_b                   17.2511(3)
_cell_length_c                   6.7758(2)
_cell_measurement_reflns_used    6734
_cell_measurement_temperature    244.9(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      3.4
_cell_modulation_dimension       1
_cell_volume                     1396.61(6)
_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      244.9
_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  0.022
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_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            23230
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.12b (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.9744
_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         1.24
_refine_diff_density_min         -0.61
_refine_ls_extinction_coef       5408.21
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.68
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    41
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          3.8037
_refine_ls_shift/su_mean         0.1426
_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          0.0790
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                2856
_reflns_number_total             5303
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dq5037sup1.cif
_cod_data_source_block           PhaseII
_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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'Fe S2 O12 N2 C5 H15'
_cod_database_code               2108550
_cod_database_fobs_code 2108550