Crystal structure of tetraaqua(5,5'-dimethyl-2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')iron(II) sulfate
Belamri, Yamine; Setifi, Fatima; Francuski, Bojana M.; Novaković, Sladjana B.; Zouaoui, Setifi; Acta Crystallographica Section E 70 (2014) 544–546; doi:10.1107/S1600536814024982

data_2240235
_publ_section_title
;
 Crystal structure of
 tetraaqua(5,5'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')iron(II)
 sulfate
;
_journal_coeditor_code           VN2087
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              544
_journal_page_last               546
_journal_paper_doi               10.1107/S1600536814024982
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C12 H12 N2) (H2 O)4] S O4'
_chemical_formula_moiety         'C12 H20 Fe N2 O4 2+, O4 S 2-'
_chemical_formula_sum            'C12 H20 Fe N2 O8 S'
_chemical_formula_weight         408.21
_chemical_name_systematic
;
Tetraaqua(5,5'-dimethyl-2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')iron(II)
sulfate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.527(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5790(7)
_cell_length_b                   9.6190(9)
_cell_length_c                   18.5500(12)
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.89
_cell_measurement_theta_min      2.17
_cell_volume                     1674.7(2)
_computing_cell_refinement
;
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 <i>et al.</i>, 2006)
;
_computing_publication_material
;
<i>CALC-OH</i> (Nardelli, 1999)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w--2\q
_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  0.1167
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14477
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.129
_diffrn_reflns_theta_min         2.170
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.837
_refine_diff_density_min         -1.334
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         4867
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w=1/[\s^2^(Fo^2^)+(0.0821P)^2^+2.0315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                3305
_reflns_number_total             4868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2087sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240235
_cod_database_fobs_code          2240235
_shelx_hkl_checksum              58944
_shelx_res_checksum              6688
_shelxl_version_number           2014/6