Neutral and ionic complexes of C60 with (ZnOEP)2·BPy coordination dimers
Konarev, Dmitri V.; Khasanov, Salavat S.; Slovokhotov, Yury L.; Saito, Gunzi; Lyubovskaya, Rimma N.; CrystEngComm 10 (2008) 48–; doi:10.1039/b708100f

data_7201510
_publ_section_title
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 Neutral and ionic complexes of C60 with (ZnOEP)2&#x00B7;BPy
 coordination dimers
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_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              48
_journal_paper_doi               10.1039/b708100f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C60, C36H44N4Zn, (C10H8N2)0.5, CHCl3'
_chemical_formula_sum            'C204 H98 Cl6 N10 Zn2'
_chemical_formula_weight         3032.36
_chemical_name_common            C60*(ZnOEP2.BPy)0.5*CHCl3
_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
_cell_angle_alpha                78.50(3)
_cell_angle_beta                 76.35(3)
_cell_angle_gamma                63.27(2)
_cell_formula_units_Z            1
_cell_length_a                   13.847(9)
_cell_length_b                   14.011(11)
_cell_length_c                   19.795(16)
_cell_measurement_reflns_used    8834
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4
_cell_volume                     3314(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\w 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  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26298
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.8971
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.014
_refine_diff_density_min         -1.559
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         18271
_refine_ls_number_restraints     8840
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1366
_refine_ls_R_factor_gt           0.0917
_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^)+(0.1444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2453
_reflns_number_gt                10828
_reflns_number_total             18271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708100f.txt
_cod_data_source_block           ZnOEP_BPy_C60
_cod_depositor_comments
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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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTISCAN' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               7201510