Metalloporphines: Dimers and Trimers.
Jentzen, Walter; Shelnutt, John A.; Scheidt, W. Robert; Inorganic chemistry 55 (2016) 6294–6299; doi:10.1021/acs.inorgchem.6b00956

data_4348099
_publ_section_title
;
 Metalloporphines: Dimers and Trimers.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6294
_journal_page_last               6299
_journal_paper_doi               10.1021/acs.inorgchem.6b00956
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C20 H12 Cu1 N4'
_chemical_formula_sum            'C20 H12 Cu N4'
_chemical_formula_weight         371.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.691(14)
_cell_angle_beta                 92.907(4)
_cell_angle_gamma                98.851(6)
_cell_formula_units_Z            5
_cell_length_a                   10.0385(5)
_cell_length_b                   12.5993(4)
_cell_length_c                   14.7750(11)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.36
_cell_volume                     1814.47(19)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16316
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.852
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             945
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0287P)^2^+5.8822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00956_si_002.cif
_cod_data_source_block           CuP
_cod_database_code               4348099
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              19460
_shelx_hkl_checksum              97797