Synthesis, structure and properties of [Co(NCS)2(4-(4-chlorobenzyl)pyridine)2]n, that shows slow magnetic relaxations and a metamagnetic transition.
Werner, Julia; Tomkowicz, Zbigniew; Rams, Michał; Ebbinghaus, Stefan G.; Neumann, Tristan; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14149–14158; doi:10.1039/c5dt01898f

data_7035597
_publ_section_title
;
 Synthesis, structure and properties of
 [Co(NCS)2(4-(4-chlorobenzyl)pyridine)2]n, that shows slow magnetic
 relaxations and a metamagnetic transition.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14149
_journal_page_last               14158
_journal_paper_doi               10.1039/c5dt01898f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H40 Cl4 Co N6 S2'
_chemical_formula_sum            'C50 H40 Cl4 Co N6 S2'
_chemical_formula_weight         989.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.867(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8098(13)
_cell_length_b                   9.5685(5)
_cell_length_c                   27.6126(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.26
_cell_volume                     4756.0(5)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20774
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.969
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0015(4)
_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   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+3.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3894
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01898f2.cif
_cod_data_source_block           tn208
_cod_depositor_comments
'Adding full bibliography for 7035596--7035597.cif.'
_cod_database_code               7035597
_shelxl_version_number           2013-4
_shelx_res_checksum              41890