Spin-Spin Interactions in Porphyrin-Based Monoverdazyl Radical Hybrid Spin Systems
Prashanth K. Poddutoori; Melanie Pilkington; Antonio Alberola; Victor Polo; John E. Warren; Art van der Est; Inorganic Chemistry 49 (2010) 3516–3524; doi:10.1021/ic1000649

data_4315229
_publ_section_title
;
 Spin-Spin Interactions in Porphyrin-Based Monoverdazyl Radical Hybrid
 Spin Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3516
_journal_page_last               3524
_journal_paper_doi               10.1021/ic1000649
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H41 Cu N4 O'
_chemical_formula_weight         789.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 91.376(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.003(6)
_cell_length_b                   8.7240(11)
_cell_length_c                   15.294(2)
_cell_measurement_temperature    273(2)
_cell_volume                     4402.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22008
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.536
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_refine_diff_density_max         2.328
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.036(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   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         6249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1283P)^2^+30.5006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3072
_reflns_number_gt                4599
_reflns_number_total             6249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1000649_si_002.cif
_cod_data_source_block           cam256
_cod_original_cell_volume        4402.3(12)
_cod_database_code               4315229