Cooperative Guest Inclusion by a Zeolite Analogue Coordination Polymer. Sorption Behavior with Gases and Amine and Group 1 Metal Salts
Leandro C. Tabares; Jorge A. R. Navarro; Juan M. Salas; Journal of the American Chemical Society 123 (2001) 383–387; doi:10.1021/ja002624a

data_4115419
_publ_contact_author_address
;
     Departamento de Qu\'imica Inorg\'anica
     Facultad de Ciencias
     Universidad de Granada
     18071 Granada
     SPAIN
;
_publ_contact_author_email       jarn@ugr.es
_publ_contact_author_fax         34-58-248526
_publ_contact_author_name        'Jorge A. R. Navarro '
_publ_contact_author_phone       34-58-248525
_publ_section_title
;
 Cooperative Guest Inclusion by a Zeolite Analogue Coordination Polymer.
 Sorption Behavior with Gases and Amine and Group 1 Metal Salts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              383
_journal_page_last               387
_journal_paper_doi               10.1021/ja002624a
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C24 H30 Cl Cu3 N13 O14'
_chemical_formula_weight         950.68
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_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                   15.7600(3)
_cell_length_b                   15.7600(3)
_cell_length_c                   15.7600(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3914.43(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5557
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.760
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             1924
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         879
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+2.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                514
_reflns_number_total             879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002624a.cif
_cod_data_source_block           1.NH4ClO4
_cod_original_sg_symbol_H-M      'P n -3 m'
_cod_database_code               4115419