Rational Design and Synthesis of Porous Organic−Inorganic Hybrid Frameworks Constructed by 1,3,5-Benzenetriphosphonic Acid and Pyridine Synthons
Kong, Deyuan; Zoñ, Jerzy; McBee, Jennifer; Clearfield, Abraham; Inorganic Chemistry 45 (2006) 977–986; doi:10.1021/ic0509377

data_4331545
_publ_section_title
;
 Rational Design and Synthesis of Porous Organic&#x2212;Inorganic Hybrid
 Frameworks Constructed by 1,3,5-Benzenetriphosphonic Acid and Pyridine
 Synthons
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              977
_journal_page_last               986
_journal_paper_doi               10.1021/ic0509377
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C6 H6 Cu2 N8 O9 P3'
_chemical_formula_weight         554.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 124.083(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.733(12)
_cell_length_b                   8.659(8)
_cell_length_c                   8.808(8)
_cell_measurement_temperature    110(2)
_cell_volume                     867.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4832
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    2.792
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             546
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.818
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.818
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0183
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+1.8297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                957
_reflns_number_total             1003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509377sup4.cif
_cod_data_source_block           sol
_cod_database_code               4331545