Complexes of guest‒host type between C60 and group 9 metalloporphyrins
To, Ching Tat; Chan, Kin Shing; New Journal of Chemistry 42 (2018) 7599–; doi:10.1039/C7NJ05081J

data_7056976
_publ_section_title
;
 Complexes of guest--host type between C60 and group 9 metalloporphyrins
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7599
_journal_paper_doi               10.1039/C7NJ05081J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C222 H123 Ir3 N12'
_chemical_formula_weight         3534.92
_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-2014/6
_audit_update_record
;
2018-01-25 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                89.910(4)
_cell_angle_beta                 89.021(3)
_cell_angle_gamma                64.574(3)
_cell_formula_units_Z            2
_cell_length_a                   18.078(3)
_cell_length_b                   19.791(4)
_cell_length_c                   27.758(5)
_cell_measurement_reflns_used    473
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     8968(3)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            103733
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.734
_exptl_absorpt_coefficient_mu    2.278
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             3540
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         7.651
_refine_diff_density_min         -4.275
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2135
_refine_ls_number_reflns         30498
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1866P)^2^+70.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3003
_refine_ls_wR_factor_ref         0.3239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20463
_reflns_number_total             30498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj05081j2.cif
_cod_data_source_block           C60-3Ir(ttp)Ph
_cod_depositor_comments
'Adding full bibliography for 7056976--7056978.cif.'
_cod_database_code               7056976
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.659
_shelxl_version_number           2014/6
_shelx_res_checksum              79014