Multielectron Chemistry of Zinc Porphyrinogen: A Ligand-Based Platform for Two-Electron Mixed Valency
Julien Bachmann; Daniel G. Nocera; Journal of the American Chemical Society 126 (2004) 2829–2837; doi:10.1021/ja039617h

data_4112295
_publ_section_title
;
 Multielectron Chemistry of Zinc Porphyrinogen: A Ligand-Based Platform
 for Two-Electron Mixed Valency
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2829
_journal_page_last               2837
_journal_paper_doi               10.1021/ja039617h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C31 H37 Cl2 N5 Zn'
_chemical_formula_sum            'C31 H37 Cl2 N5 Zn'
_chemical_formula_weight         615.93
_chemical_name_common            L(delta)Zn(NCCH3).CH2Cl2
_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
_cell_angle_alpha                81.8540(10)
_cell_angle_beta                 85.3500(10)
_cell_angle_gamma                73.086(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3850(8)
_cell_length_b                   10.6155(9)
_cell_length_c                   14.4068(12)
_cell_measurement_temperature    193(2)
_cell_volume                     1502.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6891
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0000(8)
_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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          4.148
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0474P)^2^+0.8128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                3337
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039617hsi20031115_020311.cif
_cod_data_source_block           03086t
_cod_database_code               4112295