A convergent coordination chemistry-based approach to dissymmetric macrocyclic cofacial porphyrin complexes.
Oliveri, Christopher G.; Heo, Jungseok; Nguyen, Sonbinh T.; Mirkin, Chad A.; Wawrzak, Zdzislaw; Inorganic chemistry 46 (2007) 7716–7718; doi:10.1021/ic701424j

data_4339799
_publ_section_title
;
 A convergent coordination chemistry-based approach to dissymmetric
 macrocyclic cofacial porphyrin complexes.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7716
_journal_page_last               7718
_journal_paper_doi               10.1021/ic701424j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C162 H144 Cl2 Mg N10 O2 P4 Rh2 S2 Zn'
_chemical_formula_weight         2817.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                77.17(3)
_cell_angle_beta                 77.22(3)
_cell_angle_gamma                79.81(3)
_cell_formula_units_Z            3
_cell_length_a                   13.306(3)
_cell_length_b                   24.747(5)
_cell_length_c                   28.070(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8709(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18812
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    0.699
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4380
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.103(7)
_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   2.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1377
_refine_ls_number_reflns         18812
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      2.206
_refine_ls_R_factor_all          0.2236
_refine_ls_R_factor_gt           0.2090
_refine_ls_shift/su_max          2.775
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5085
_refine_ls_wR_factor_ref         0.5155
_reflns_number_gt                15879
_reflns_number_total             18812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701424j-file003.cif
_cod_data_source_block           cc44
_cod_original_cell_volume        8709(3)
_cod_database_code               4339799