Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand Coordination of Zinc Ions
Bao-Qing Ma; Karen L. Mulfort; Joseph T. Hupp; Inorganic Chemistry 44 (2005) 4912–4914; doi:10.1021/ic050452i

data_4309220
_publ_section_title
;
Microporous Pillared Paddle-Wheel Frameworks Based on Mixed-Ligand
Coordination of Zinc Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4912
_journal_page_last               4914
_journal_paper_doi               10.1021/ic050452i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C52 H28 N4 O12 Zn2'
_chemical_formula_weight         1031.52
_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                82.9870(10)
_cell_angle_beta                 78.4460(10)
_cell_angle_gamma                72.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   15.1644(13)
_cell_length_b                   15.1729(13)
_cell_length_c                   22.273(2)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.27
_cell_volume                     4784.8(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'SMART CCD 1000'
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43990
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.89002
_exptl_absorpt_correction_T_min  0.65659
_exptl_absorpt_correction_type   face-indexed
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         22298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                14485
_reflns_number_total             22298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050452isi20050325_110129.cif
_cod_data_source_block           face
_cod_original_cell_volume        4784.9(7)
_cod_database_code               4309220