Crystal structure of high-spin tetraaquabis(2-chloropyrazine-κ<i>N</i>^4^)iron(II) bis(4-methylbenzenesulfonate)
Golub, Bohdan O.; Shylin, Sergii I.; Dechert, Sebastian; Malysheva, Maria L.; Gural`skiy, Il`ya A.; Acta Crystallographica Section E 71 (2015) 776–778; doi:10.1107/S2056989015010713

data_2240837
_publ_section_title
;
 Crystal structure of high-spin
 tetraaquabis(2-chloropyrazine-\k<i>N</i>^4^)iron(II)
 bis(4-methylbenzenesulfonate)
;
_journal_coeditor_code           WM5168
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              776
_journal_page_last               778
_journal_paper_doi               10.1107/S2056989015010713
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C4 H3 Cl N2)2 (H2 O)4] (C7 H7 O3 S)2'
_chemical_formula_moiety         'C8 H14 Cl2 Fe N4 O4 2+, 2(C7 H7 O3 S -)'
_chemical_formula_sum            'C22 H28 Cl2 Fe N4 O10 S2'
_chemical_formula_weight         699.35
_chemical_name_systematic
;
Tetraaquabis(2-chloropyrazine-\k<i>N</i>^4^)iron(II)
bis(4-methylbenxenesulfonate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4973)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.811(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.691(3)
_cell_length_b                   6.7321(3)
_cell_length_c                   6.9435(6)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      1.35
_cell_volume                     1413.6(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      133.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9102
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.732
_diffrn_reflns_theta_min         1.347
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.9254
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED</i>; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1630
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1380
_reflns_number_total             1630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5168sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1413.63(19)
_cod_database_code               2240837
_shelxl_version_number           2.014
_cod_database_fobs_code 2240837