Merging of inner and outer ruthenium organometallic coordination motifs within an azuliporphyrin framework
Michal J. Bialek; Lechoslaw Latos-Grazynski; Chem.Commun. 50 (2014) 9270–; doi:10.1039/C4cc04271A

data_7115456
_publ_section_title
;
 Merging of inner and outer ruthenium organometallic coordination motifs
 within an azuliporphyrin framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              9270
_journal_paper_doi               10.1039/C4cc04271A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C60 H44 N6 O Ru'
_chemical_formula_weight         966.08
_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
_cell_angle_alpha                110.48(4)
_cell_angle_beta                 92.56(4)
_cell_angle_gamma                113.89(5)
_cell_formula_units_Z            2
_cell_length_a                   12.840(3)
_cell_length_b                   13.714(4)
_cell_length_c                   16.694(5)
_cell_measurement_reflns_used    3794
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.67
_cell_measurement_theta_min      2.89
_cell_volume                     2457.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18841
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;

;
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         8720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                5380
_reflns_number_total             8720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04271a2.cif
_cod_data_source_block           2-1
_cod_database_code               7115456