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_4340201
_publ_section_title
;
 Rational design and synthesis of porous organic-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            'C12 H28 Cu6 O32 P6'
_chemical_formula_weight         1248.13
_chemical_name_systematic
; 
 ? 
;
_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                72.983(4)
_cell_angle_beta                 62.182(4)
_cell_angle_gamma                63.997(4)
_cell_formula_units_Z            2
_cell_length_a                   10.022(2)
_cell_length_b                   10.182(3)
_cell_length_c                   10.619(3)
_cell_measurement_temperature    110(2)
_cell_volume                     856.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7811
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        <1.
_exptl_absorpt_coefficient_mu    4.055
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             609
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0016(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          4.658
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+2.9212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2254
_reflns_number_total             2862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0509377si20051121_123712.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        856.0(4)
_cod_original_sg_symbol_H-M      'P-1 (No. 2)'
_cod_database_code               4340201