The monoclinic form of di-μ-aqua-bis[diaquabis(thiocyanato-κ<i>N</i>)iron(II)]–1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3)
Liu, Yuan-Yuan; Yang, Pan; Ding, Bin; Acta Crystallographica Section E 68 (2012) m1036–m1037; doi:10.1107/S160053681202613X

data_2235938
_publ_section_title
;
 The monoclinic form of
 di-\m-aqua-bis[diaquabis(thiocyanato-\k<i>N</i>)iron(II)]--1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene
 (1/3)
;
_journal_coeditor_code           PK2413
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1036
_journal_page_last               m1037
_journal_paper_doi               10.1107/S160053681202613X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe2 (N C S)4 (H2 O)6], 3C10 H8 N6'
_chemical_formula_moiety         'C4 H12 Fe2 N4 O6 S4, 3(C10 H8 N6)'
_chemical_formula_sum            'C34 H36 Fe2 N22 O6 S4'
_chemical_formula_weight         1088.79
_chemical_name_systematic
;
Di-\m-aqua-bis[diaquabis(thiocyanato-\k<i>N</i>)iron(II)]--
1,4-bis(4<i>H</i>-1,2,4-triazol-4-yl)benzene (1/3)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.212(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.828(2)
_cell_length_b                   14.198(4)
_cell_length_c                   19.846(5)
_cell_measurement_reflns_used    2057
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      2.52
_cell_volume                     2188.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10801
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.4735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                2796
_reflns_number_total             3865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2413.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2235938
_cod_database_fobs_code          2235938