Coordination polymer changing its magnetic properties and colour by thermal decomposition: synthesis, structure and properties of new thiocyanato iron(ii) coordination polymers based on 4,4'-bipyridine as ligand
Wriedt, Mario; Sellmer, Sina; Näther, Christian; Dalton Transactions  (2009) 7975–7984; doi:10.1039/b907645j

data_7002334
_publ_section_title
;
 Coordination polymer changing its magnetic properties and colour by
 thermal decomposition: synthesis, structure and properties of new
 thiocyanato iron(ii) coordination polymers based on
 4,4'-bipyridine as ligand
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              7975
_journal_page_last               7984
_journal_paper_doi               10.1039/b907645j
_journal_year                    2009
_chemical_formula_moiety         'C12 H12 Fe N4 O2 S2, (C10 H8 N2)'
_chemical_formula_sum            'C22 H20 Fe N6 O2 S2'
_chemical_formula_weight         520.41
_chemical_name_systematic
'catena[bis(isothiocyanato-N)-diaqua-(\m2-4,4'-bipyridine-N,N')-iron(II) 4,4'-bipyridine solvate]'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.090(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8760(13)
_cell_length_b                   11.5450(5)
_cell_length_c                   14.1520(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      8.95
_cell_volume                     2447.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13403
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0677P)^2^+1.2741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2358
_reflns_number_total             2942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907645j.txt
_cod_data_source_block           for_compound_1II
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7002334