Strong optical limiting capability of a triosmium cluster bonded indium porphyrin complex [(TPP)InOs3(�-H)2(CO)9(�-?2-C5H4N)]
Zhong, Xinhua; Feng, Yaoyu; Ong, Say-Leong; Hu, Jiangyong; Ng, Wun-Jern; Wang, Zheming; Chemical Communications  (2003) 1882–; doi:10.1039/b304349e

data_7111290
_publ_section_title
;
 Strong optical limiting capability of a triosmium cluster bonded indium
 porphyrin complex [(TPP)InOs3(&#xFFFD;-H)2(CO)9(&#xFFFD;-?2-C5H4N)]
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1882
_journal_paper_doi               10.1039/b304349e
_journal_year                    2003
_chemical_formula_sum            'C61.5 H34 In N5 O9 Os3'
_chemical_formula_weight         1672.36
_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                95.22(3)
_cell_angle_beta                 99.08(3)
_cell_angle_gamma                95.24(3)
_cell_formula_units_Z            2
_cell_length_a                   12.210(2)
_cell_length_b                   13.470(3)
_cell_length_c                   18.740(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.39
_cell_volume                     3013.3(11)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19302
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    6.740
_exptl_absorpt_correction_T_max  0.653827
_exptl_absorpt_correction_T_min  0.273832
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1574
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.151
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13496
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+9.9096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                10688
_reflns_number_total             13496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304349esup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3013.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C61.50 H34 In N5 O9 Os3'
_cod_database_code               7111290