Selective Synthesis and Redox Sequence of a Heterobimetallic Nickel/Copper Complex of the Noninnocent Siamese-Twin Porphyrin.
Blusch, Lina K.; Mitevski, Oliver; Martin-Diaconescu, Vlad; Pröpper, Kevin; DeBeer, Serena; Dechert, Sebastian; Meyer, Franc; Inorganic chemistry 53 (2014) 7876–; doi:10.1021/ic500460n

data_4340640
_publ_section_title
;
 Selective Synthesis and Redox Sequence of a Heterobimetallic
 Nickel/Copper Complex of the Noninnocent Siamese-Twin Porphyrin.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7876
_journal_paper_doi               10.1021/ic500460n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C51.97 H55.15 N4 Ni0.5 O3.15'
_chemical_formula_weight         815.60
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                98.1120(10)
_cell_angle_beta                 96.8950(10)
_cell_angle_gamma                109.7450(10)
_cell_formula_units_Z            4
_cell_length_a                   14.9415(4)
_cell_length_b                   17.0016(4)
_cell_length_c                   19.0343(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4431.9(2)
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97557
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         2.384
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1737
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1284
_refine_ls_number_reflns         15835
_refine_ls_number_restraints     1523
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+6.0041P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14471
_reflns_number_total             15835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500460n_si_002.cif
_cod_data_source_block           final
_cod_original_formula_sum        'C51.97 H55.15 N4 Ni0.50 O3.15'
_cod_database_code               4340640
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.908
_diffrn_reflns_sigmai/neti       0.0275
_shelxl_version_number           2012-4
_shelx_res_checksum              10956
_shelx_hkl_checksum              99932