β,β′-Fused metallocenoporphyrinsElectronic supplementary information (ESI) available: molecular structure of 10. See http://www.rsc.org/suppdata/cc/b1/b107732e/
Wang, Hong J. H.; Jaquinod, Laurent; Nurco, Daniel J.; Vicente, M. Graça H.; Smith, Kevin M.; Chemical Communications  (2001) 2646–; doi:10.1039/b107732e

data_7114822
_publ_section_title
;
 \b,\b&#x2032;-Fused metallocenoporphyrinsElectronic supplementary
 information (ESI) available: molecular structure of 10. See
 http://www.rsc.org/suppdata/cc/b1/b107732e/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2646
_journal_paper_doi               10.1039/b107732e
_journal_year                    2001
_chemical_formula_moiety         'C160 H190 N8 Ni2, 2(C7 H8)'
_chemical_formula_sum            'C174 H206 N8 Ni2'
_chemical_formula_weight         2527.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.885(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.7781(15)
_cell_length_b                   15.9648(8)
_cell_length_c                   36.4993(19)
_cell_measurement_reflns_used    5272
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      59.73
_cell_measurement_theta_min      4.35
_cell_volume                     15269.2(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.169
_diffrn_reflns_av_sigmaI/netI    0.1501
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            143543
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count
;
Measured at the beginning and end of the data collection.
;
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9156
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS 2.0 (Sheldrick, 2000)
;
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5460
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.351
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1685
_refine_ls_number_reflns         26858
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1849
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+69.4815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2697
_reflns_number_gt                13378
_reflns_number_total             28066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107732e.txt
_cod_data_source_block           djn182g
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114822