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_7214267
_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 Cl12 F30 N18 Zn6'
_chemical_formula_sum            'C162 H84 Cl12 F30 N18 Zn6'
_chemical_formula_weight         3670.71
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.305(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2722(4)
_cell_length_b                   35.4234(15)
_cell_length_c                   30.2123(12)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.04
_cell_measurement_theta_min      3.19
_cell_volume                     9880.8(7)
_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 0.999
_diffrn_measured_fraction_theta_max 1.002
_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  0.0753
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.002
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.002
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.000
_diffrn_reflns_theta_min         1.927
_exptl_absorpt_coefficient_mu    2.941
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       Block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         17471
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.1887P)^2^+13.6811P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3013
_refine_ls_wR_factor_ref         0.3169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12646
_reflns_number_total             17471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ce42012d.txt
_cod_data_source_block           try2
_cod_database_code               7214267
_shelx_estimated_absorpt_t_min   0.472
_shelx_estimated_absorpt_t_max   0.867
_shelxl_version_number           2013-2
_shelx_res_checksum              4372
_shelx_hkl_checksum              56012