Diverse Supramolecular Architectures Having Well-Defined Void Spaces Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate Coordination Complex Anions
Madhu, Vedichi; Das, Samar K.; Crystal Growth & Design 14 (2014) 2343–; doi:10.1021/cg500039y

data_4510473
_publ_section_title
;
 Diverse Supramolecular Architectures Having Well-Defined Void Spaces
 Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate
 Coordination Complex Anions
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2343
_journal_paper_doi               10.1021/cg500039y
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C54 H52 N8 Ni O8 S4'
_chemical_formula_weight         1127.98
_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                100.451(2)
_cell_angle_beta                 98.868(2)
_cell_angle_gamma                114.245(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2467(14)
_cell_length_b                   12.6654(14)
_cell_length_c                   20.006(2)
_cell_measurement_temperature    571(2)
_cell_volume                     2690.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.1468
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29020
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                3764
_reflns_number_total             10930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500039y_si_003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
Adding full bibliography for 4510472--4510476.cif.

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H104 N16 Ni2 O16 S8'
_cod_original_formula_weight         2255.97
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510473