Cobalt Porphyrin-Thiazyl Radical Coordination Polymers: Toward Metal-Organic Electronics.
Haynes, Delia A.; van Laeren, Laura J.; Munro, Orde Q.; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b07803

data_4126563
_publ_section_title
;
 Cobalt Porphyrin-Thiazyl Radical Coordination Polymers: Toward
 Metal-Organic Electronics.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b07803
_journal_year                    2017
_chemical_formula_moiety         'C50 H32 Co N7 S2, 1.709(C4 H8 O)'
_chemical_formula_sum            'C56.84 H45.68 Co N7 O1.71 S2'
_chemical_formula_weight         977.35
_chemical_name_common
;
mu-(4-(4'-pyridyl)-1,2,3,5-dithiadiazolyl)-(5,10,15,20-tetraphenylporphyrinato) cobalt(II)
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 101.850(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.834(3)
_cell_length_b                   24.280(6)
_cell_length_c                   15.784(4)
_cell_measurement_reflns_used    4809
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.44
_cell_volume                     4814(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX 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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.1319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52661
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8271
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2033.5
_exptl_crystal_size_max          0.533
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1265
_refine_ls_number_reflns         20706
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+1.0307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                12818
_reflns_number_total             20706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b07803_si_001.cif
_cod_data_source_block           3.THF
_cod_original_cell_volume        4813.3(19)
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4126563