Structural Dynamism and Controlled Chemical Blocking/Unblocking of Active Coordination Space of a Soft Porous Crystal
Abhijeet K. Chaudhari; Sanjog S. Nagarkar; Biplab Joarder; Soumya Mukherjee; Sujit K. Ghosh; Inorganic Chemistry 52 (2013) 12784–12789; doi:10.1021/ic402058f

data_4336639
_publ_section_title
;
 Structural Dynamism and Controlled Chemical Blocking/Unblocking of Active
 Coordination Space of a Soft Porous Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12784
_journal_page_last               12789
_journal_paper_doi               10.1021/ic402058f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C70 H64 Cd3 O20'
_chemical_formula_weight         1562.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 95.796(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.438(5)
_cell_length_b                   11.075(3)
_cell_length_c                   19.180(5)
_cell_measurement_reflns_used    8407
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.13
_cell_volume                     3262.6(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31528
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       Block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.197
_refine_diff_density_min         -2.327
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8407
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+61.0319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                6040
_reflns_number_total             8407
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic402058f_si_003.cif
_cod_data_source_block           Compound_1_BuOH
_cod_original_cell_volume        3262.5(16)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4336639