Microporous metal-organic frameworks formed in a stepwise manner from luminescent building blocks.
Chandler, Brett D; Cramb, David T; Shimizu, George K H; Journal of the American Chemical Society 128 (2006) 10403–10412; doi:10.1021/ja060666e

data_4101264
_publ_section_title
;
 Microporous metal-organic frameworks formed in a stepwise manner from
 luminescent building blocks.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10403
_journal_page_last               10412
_journal_paper_doi               10.1021/ja060666e
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'(C30 H18 Ba2 Gd1 N6 O24 S6 1+)n,n(Cl1 1-),15.15n(H2 O1)'
_chemical_formula_sum            'C30 H18 Ba2 Cl Gd N6 O39.16 S6'
_chemical_formula_weight         1748.62
_chemical_name_common
;catena-(tris(4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)-hexa-aqua-di-
barium-gadolinium chloride clathrate hydrate)
;
_chemical_name_systematic
;catena-(tris(4,4'-Disulfo-2,2'-bipyridine N,N'-dioxide)-hexa-aqua-di-
barium-gadolinium chloride clathrate hydrate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.423(5)
_cell_length_b                   22.995(5)
_cell_length_c                   10.498(2)
_cell_measurement_reflns_used    17377
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5830(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40646
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.22
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.328
_refine_diff_density_rms         0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         13351
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0922P)^2^+16.8997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                10525
_reflns_number_total             13351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja060666esi20060127_083328.cif
_cod_data_source_block           import
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101264