Metallohexacycles containing 4′-aryl-4,2′:6′,4′′-terpyridines: conformational preferences and fullerene capture
Constable, Edwin C.; Housecroft, Catherine E.; Vujovic, Srboljub; Zampese, Jennifer A.; CrystEngComm 16 (2014) 328–; doi:10.1039/c3ce42012d

data_7214268
_publ_section_title
;
 Metallohexacycles containing
 4&#x2032;-aryl-4,2&#x2032;:6&#x2032;,4&#x2032;&#x2032;-terpyridines:
 conformational preferences and fullerene capture
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_paper_doi               10.1039/c3ce42012d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C162 H84 Br12 F30 N18 Zn6'
_chemical_formula_sum            'C162 H84 Br12 F30 N18 Zn6'
_chemical_formula_weight         4203.61
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   38.394(4)
_cell_length_b                   38.394(4)
_cell_length_c                   11.5576(15)
_cell_measurement_reflns_used    6781
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.46
_cell_measurement_theta_min      4.05
_cell_volume                     14755(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1096
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29568
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_min         4.049
_exptl_absorpt_coefficient_mu    4.311
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Block
_exptl_crystal_F_000             6156
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5754
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+109.6151P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1903
_refine_ls_wR_factor_ref         0.2024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4031
_reflns_number_total             5754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42012d.txt
_cod_data_source_block           squeeze
_cod_database_code               7214268
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.564
_shelxl_version_number           2013-2
_shelx_res_checksum              11312
_shelx_hkl_checksum              84848