An interpenetrating primitive cubic net formed by hydrogen bonds and coordination bonds in <i>catena</i>-poly[[bis(methanol-κ<i>O</i>)bis(thiocyanato-κ<i>N</i>)iron(II)]-μ-1,2-bis(4-pyridylmethylene)hydrazine-κ^2^<i>N</i>:<i>N</i>']
Öhrström, Lars; Langer, Vratislav; Ghazzali, Mohamed; Acta Crystallographica Section C 64 (2008) m277–m279; doi:10.1107/S0108270108018039

data_2016726
_publ_section_title
;An interpenetrating primitive cubic net formed by hydrogen bonds and
 coordination bonds in
 <i>catena</i>-poly[[bis(methanol-\k<i>O</i>)bis(thiocyanato-\k<i>N</i>)iron(II)]-\m-1,2-bis(4-pyridylmethylene)hydrazine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           SK3226
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m277
_journal_page_last               m279
_journal_paper_doi               10.1107/S0108270108018039
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (S C N)2 (C12 H10 N4) (C H4 O)2]'
_chemical_formula_moiety         'C16 H18 Fe N6 O2 S2'
_chemical_formula_sum            'C16 H18 Fe N6 O2 S2'
_chemical_formula_weight         446.33
_chemical_name_systematic
;
<i>catena</i>-poly[[bis(methanol-\kO)bis(thiocyanato-\kN)iron(II)]-
\m-pyridine-4-carbaldehyde azine-\k^2^N:N']
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6903(4)
_cell_length_b                   12.8591(7)
_cell_length_c                   10.8707(6)
_cell_measurement_reflns_used    3168
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.41
_cell_measurement_theta_min      2.53
_cell_volume                     1022.73(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005) and CrystalMaker (Palmer, 2008)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14356
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_correction_T_min  0.871006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0407P)^2^+0.3402P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                1950
_reflns_number_total             2549
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016726
_cod_database_fobs_code          2016726