Interpenetrating Polyhedral MOF with a Primitive Cubic Network Based on Supermolecular Building Blocks Constructed of a Semirigid C3-Symmetric Carboxylate Ligand
Xiaoliang Zhao; Haiyan He; Tuoping Hu; Fangna Dai; Daofeng Sun; Inorganic Chemistry 48 (2009) 8057–8059; doi:10.1021/ic901004m

data_4303056
_publ_contact_author             'Daofeng Sun'
_publ_contact_author_email       sdf@sdu.edu.cn
_publ_section_title
;
Interpenetrating Polyhedral MOF with a Primitive Cubic Network Based on
Supermolecular Building Blocks Constructed of a Semirigid C3-Symmetric
Carboxylate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8057
_journal_page_last               8059
_journal_paper_doi               10.1021/ic901004m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C21 H35 Cl N6 O9'
_chemical_formula_weight         551.00
_chemical_name_systematic
; 

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;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.0710(10)
_cell_angle_beta                 82.9610(10)
_cell_angle_gamma                83.4330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2220(7)
_cell_length_b                   11.0920(9)
_cell_length_c                   14.4917(12)
_cell_measurement_reflns_used    2034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.76
_cell_measurement_theta_min      2.92
_cell_volume                     1262.65(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7498
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0574P)^2^+0.3226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                3833
_reflns_number_total             5480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901004m_si_001_2.cif
_cod_data_source_block           H3BTPCA
_cod_database_code               4303056