Cleavage of the Indium(III) Octaethyloxophlorin Dimer, {InIII(OEPO)}2, with Lewis Bases. Importance of Outer-Sphere Hydrogen Bonding in Adduct Structures
Thelma Y. Garcia; Marilyn M. Olmstead; James C. Fettinger; Alan L. Balch; Inorganic Chemistry 47 (2008) 11417–11422; doi:10.1021/ic801605b

data_4306781
_publ_section_title
;
Cleavage of the Indium(III) Octaethyloxophlorin Dimer, {InIII(OEPO)}2, with
Lewis Bases. Importance of Outer-Sphere Hydrogen Bonding in Adduct
Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11417
_journal_page_last               11422
_journal_paper_doi               10.1021/ic801605b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;          
3(C42 H51 In N8 O), 2(C6 H4 Cl2), 2(C3 H4 N2)
;
_chemical_formula_sum            'C144 H169 Cl4 In3 N28 O3'
_chemical_formula_weight         2826.33
_chemical_name_common            3[(Im)2In(OEPO)].2Im.2o-Cl2C6H4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2007-11-02 # Formatted by publCIF
;
_cell_angle_alpha                97.908(2)
_cell_angle_beta                 99.977(2)
_cell_angle_gamma                96.864(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8697(14)
_cell_length_b                   15.2718(15)
_cell_length_c                   15.7681(16)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.94
_cell_volume                     3455.1(6)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32432
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick,2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+4.5289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8168
_reflns_number_total             12494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic801605b_si_001_1.cif
_cod_data_source_block           tg21
_cod_database_code               4306781