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_7114823
_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         'C90 H110 N4 Ni Ru, 2(C4 H8 O)'
_chemical_formula_sum            'C98 H126 N4 Ni O2 Ru'
_chemical_formula_weight         1551.81
_chemical_name_common
;
Ni(II) 5,10,15,20-tetra-(3,5-di-tert-butylphenyl)ruthenocenoporphyrin
;
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 99.7930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3626(5)
_cell_length_b                   30.748(2)
_cell_length_c                   14.5245(8)
_cell_measurement_reflns_used    5683
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      58.28
_cell_measurement_theta_min      4.61
_cell_volume                     4120.4(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46122
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_count
;
Measured at the beginning and end of the data collection.
;
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
SADABS 2.0 (Sheldrick, 2000)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         9601
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0773
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+16.4155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                7078
_reflns_number_total             9601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107732e.txt
_cod_data_source_block           djn194v
_cod_original_cell_volume        4120.5(4)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7114823