Novel fullerene?porphyrin?fullerene triad linked by metal axial coordination: Synthesis, X-ray crystal structure, and spectroscopic characterizations of trans-bis([60]fullerenoacetato)tin(iv) porphyrin
Kim, Hyun Jung; Park, Ki-Min; Ahn, Tae Kyu; Kim, Seong Keun; Kim, Kil Suk; Kim, Dongho; Kim, Hee-Joon; Chemical Communications  (2004) 2594–2595; doi:10.1039/b411482e

data_7111470
_publ_section_title
;
 Novel fullerene?porphyrin?fullerene triad linked by metal axial
 coordination: Synthesis, X-ray crystal structure, and spectroscopic
 characterizations of trans-bis([60]fullerenoacetato)tin(iv) porphyrin
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2594
_journal_page_last               2595
_journal_paper_doi               10.1039/b411482e
_journal_year                    2004
_chemical_formula_sum            'C207 H109 Cl19 N4 O7 Sn'
_chemical_formula_weight         3556.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.771(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.6082(17)
_cell_length_b                   13.5086(6)
_cell_length_c                   29.0086(12)
_cell_measurement_reflns_used    7069
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.18
_cell_volume                     15236.1(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SAMRT
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELX-TL XP'
_computing_publication_material  'SHELX-TL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46436
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_min
;
Ratio of minimum to maximum apparent transmission:  0.784364
;
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark violet'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00124(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         18033
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.1052
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1710P)^2^+138.0733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3423
_reflns_number_gt                9592
_reflns_number_total             18033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411482esup1.cif
_cod_data_source_block           kit30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C207 H109 N4 O7 Cl19 Sn'
_cod_database_code               7111470