Guest-Specific Double- or Single-Step Adsorption in a Flexible Porous Framework Based on a Mixed-Ligand System
Prakash Kanoo; R. Sambhu; Tapas Kumar Maji; Inorganic Chemistry 50 (2011) 400–402; doi:10.1021/ic101232u

data_4324199
_publ_section_title
;
 Guest-Specific Double- or Single-Step Adsorption in a Flexible Porous
 Framework Based on a Mixed-Ligand System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              400
_journal_page_last               402
_journal_paper_doi               10.1021/ic101232u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C27 H39 N2 Ni O8'
_chemical_formula_weight         578.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4421(3)
_cell_length_b                   15.0196(3)
_cell_length_c                   15.1013(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2822.06(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24620
_diffrn_reflns_theta_full        21.69
_diffrn_reflns_theta_max         21.69
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'sky blue'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.729
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.740
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_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^+4.2117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                3020
_reflns_number_total             3321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101232u_si_002.cif
_cod_data_source_block           complex1
_cod_database_code               4324199