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_7115462
_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            'C50 H31 N3 Pt'
_chemical_formula_weight         868.87
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.07(4)
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                102.32(4)
_cell_formula_units_Z            2
_cell_length_a                   10.315(3)
_cell_length_b                   11.935(3)
_cell_length_c                   14.841(4)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.67
_cell_measurement_theta_min      3.11
_cell_volume                     1707.4(9)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.196
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12842
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         3.113
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.016
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.82
_refine_diff_density_min         -3.07
_refine_diff_density_rms         0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+16.5400P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5043
_reflns_number_total             6010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc04271a2.cif
_cod_data_source_block           7
_cod_database_code               7115462