Crystal structure of tetraaqua[2-(pyridin-2-yl)-1<i>H</i>-imidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]iron(II) sulfate
Setifi, Zouaoui; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Merazig, Hocine; Acta Crystallographica Section E 71 (2015) 346–349; doi:10.1107/S2056989015004417

data_2240497
_publ_section_title
;
 Crystal structure of
 tetraaqua[2-(pyridin-2-yl)-1<i>H</i>-imidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]iron(II)
 sulfate
;
_journal_coeditor_code           WM5132
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              346
_journal_page_last               349
_journal_paper_doi               10.1107/S2056989015004417
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C8 H7 N3) (H2 O1)4] S O4'
_chemical_formula_moiety         'C8 H15 Fe N3 O4 2+, O4 S 2-'
_chemical_formula_sum            'C8 H15 Fe N3 O8 S'
_chemical_formula_weight         369.14
_chemical_name_systematic
'Tetraaqua[2-(pyridin-2-yl)-1<i>H</i>-imidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]iron(II) sulfate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   12.476(5)
_cell_length_b                   11.741(5)
_cell_length_c                   20.313(7)
_cell_measurement_reflns_used    9606
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      2.48
_cell_volume                     2975(2)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae, 2006)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PARST (Nardelli, 1995)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20168
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_min         2.585
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.411
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4417
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3008
_reflns_number_total             4417
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5132sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2975.5(19)
_cod_database_code               2240497
_cod_database_fobs_code          2240497
_shelx_hkl_checksum              19375
_shelx_res_checksum              11271