Solid-state transformation of [Co(NCS)2(pyridine)4] into [Co(NCS)2(pyridine)2]n: from Curie-Weiss paramagnetism to single chain magnetic behaviour.
Boeckmann, Jan; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 39 (2010) 11019–11026; doi:10.1039/c0dt00904k

data_7026919
_publ_section_title
;
 Solid-state transformation of [Co(NCS)2(pyridine)4] into
 [Co(NCS)2(pyridine)2]n: from Curie-Weiss paramagnetism to single chain
 magnetic behaviour.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11019
_journal_page_last               11026
_journal_paper_doi               10.1039/c0dt00904k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C12 H10 Co N4 S2'
_chemical_formula_sum            'C12 H10 Co N4 S2'
_chemical_formula_weight         333.29
_chemical_name_common
catena-poly(bis(pyridine-kN)-bis(thiocyanato-kN,kS)-cobalt(ii)
_chemical_name_systematic
;
catena-poly[bis(pyridine-kN)-bis(thiocyanato-kN,kS)-cobalt(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.700(17)
_cell_angle_beta                 96.254(17)
_cell_angle_gamma                114.754(15)
_cell_formula_units_Z            3
_cell_length_a                   8.5816(13)
_cell_length_b                   8.6752(12)
_cell_length_c                   15.520(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.60
_cell_volume                     1037.5(3)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7773
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        None
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.8079
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             507
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0855P)^2^+0.1381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                2173
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00904k.txt
_cod_data_source_block           ta131
_cod_database_code               7026919