(4,4)-Connected Self-penetrating Pillared-Layered Metal‒Organic Framework Based on a Nanosized Flexible Aromatic Carboxylic Acid Ligand
Cao, Li-Hui; Li, Hai-Yang; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C. W.; Crystal Growth & Design 12 (2012) 4299–; doi:10.1021/cg3007712

data_4506732
_publ_section_title
;
 (4,4)-Connected Self-penetrating Pillared-Layered Metal--Organic
 Framework Based on a Nanosized Flexible Aromatic Carboxylic Acid Ligand
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4299
_journal_paper_doi               10.1021/cg3007712
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C21 H15 Cd N2 O6, 2(H2 O) '
_chemical_formula_sum            'C21 H19 Cd N2 O8'
_chemical_formula_weight         539.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 105.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.275(5)
_cell_length_b                   9.1138(18)
_cell_length_c                   22.091(4)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1380
_cell_measurement_theta_min      1.8964
_cell_volume                     4323.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21226
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  0.8486
_exptl_absorpt_correction_T_min  0.8159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+55.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                3388
_reflns_number_total             3806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3007712_si_002.cif
_cod_data_source_block           lr
_cod_original_cell_volume        4323.9(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4506732