A Co(ii) thiocyanato coordination polymer with 4-(3-phenylpropyl)pyridine: the influence of the co-ligand on the magnetic properties.
Werner, Julia; Rams, Michał; Tomkowicz, Zbigniew; Näther, Christian; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17333–17342; doi:10.1039/c4dt02271h

data_7032589
_publ_section_title
;
 A Co(ii) thiocyanato coordination polymer with
 4-(3-phenylpropyl)pyridine: the influence of the co-ligand on the
 magnetic properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17333
_journal_page_last               17342
_journal_paper_doi               10.1039/c4dt02271h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C58 H60 Co N6 S2'
_chemical_formula_sum            'C58 H60 Co N6 S2'
_chemical_formula_weight         964.17
_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                72.399(9)
_cell_angle_beta                 82.890(9)
_cell_angle_gamma                70.483(9)
_cell_formula_units_Z            1
_cell_length_a                   9.4597(7)
_cell_length_b                   11.3800(9)
_cell_length_c                   13.1332(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1269.78(19)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13385
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_correction_T_min  0.9083
_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    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             509
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0658P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                4171
_reflns_number_total             5439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02271h2.cif
_cod_data_source_block           jw506
_cod_depositor_comments
'Adding full bibliography for 7032589--7032590.cif.'
_cod_original_cell_volume        1269.78(17)
_cod_database_code               7032589