Isoquinoline-based Werner clathrates with xylene isomers: aromatic interactions vs. molecular flexibility.
Wicht, Merrill M.; Báthori, Nikoletta B; Nassimbeni, Luigi R.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6863–6870; doi:10.1039/c5dt00084j

data_7034282
_publ_section_title
;
 Isoquinoline-based Werner clathrates with xylene isomers: aromatic
 interactions vs. molecular flexibility.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6863
_journal_page_last               6870
_journal_paper_doi               10.1039/c5dt00084j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H38 N6 Ni S2'
_chemical_formula_weight         797.65
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   10.7810(15)
_cell_length_b                   10.7810(15)
_cell_length_c                   59.780(12)
_cell_measurement_reflns_used    7094
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.04
_cell_volume                     6017.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            36609
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7826
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(2)
_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   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.311
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+4.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                7094
_reflns_number_total             8794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00084j2.cif
_cod_data_source_block           Hpx
_cod_depositor_comments
'Adding full bibliography for 7034280--7034282.cif.'
_cod_original_sg_symbol_H-M      P61
_cod_database_code               7034282