Molecular motion in pyridazinium/crown ether supramolecular cation salts of a nickel dithiolene complex.
Liu, Zun-qi; Kubo, Kazuya; Lin, Li; Hoshino, Norihisa; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2930–2939; doi:10.1039/c2dt32542j

data_7022412
_publ_section_title
;
 Molecular motion in pyridazinium/crown ether supramolecular cation salts
 of a nickel dithiolene complex.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2930
_journal_page_last               2939
_journal_paper_doi               10.1039/c2dt32542j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C31 H36 N Ni O6 S10'
_chemical_formula_weight         897.92
_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-97
_cell_angle_alpha                67.4445(18)
_cell_angle_beta                 81.0005(16)
_cell_angle_gamma                77.229(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3282(7)
_cell_length_b                   13.1671(8)
_cell_length_c                   13.5519(7)
_cell_measurement_temperature    93(2)
_cell_volume                     1975.0(2)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19188
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.8157
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0624P)^2^+1.9422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                7312
_reflns_number_total             8886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32542j.txt
_cod_data_source_block           ydkr4
_cod_original_cell_volume        1975.03(19)
_cod_database_code               7022412