Metal−Organic Framework Diversity via Heterocoordination of a Multifunctional Ligand: SrAl2and a Novel (3,4)-Connected Network
Eubank, Jarrod F.; Walsh, Rosa D.; Poddar, Pankaj; Srikanth, Hariharan; Larsen, Randy W.; Eddaoudi, Mohamed; Crystal Growth & Design 6 (2006) 1453–; doi:10.1021/cg060087l

data_4508687
_publ_section_title
;
 Metal&#x2212;Organic Framework Diversity via Heterocoordination of a
 Multifunctional Ligand:&#x2009; SrAl2and a Novel (3,4)-Connected Network
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1453
_journal_paper_doi               10.1021/cg060087l
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C25 H25 N5 O10 Zn2'
_chemical_formula_weight         686.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.040(3)
_cell_length_b                   14.345(3)
_cell_length_c                   27.756(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5590(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(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  0.1451
_diffrn_reflns_av_sigmaI/netI    0.1723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16048
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.781
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0098(9)
_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   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1738
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                2108
_reflns_number_total             2917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060087lsup2.cif
_cod_data_source_block           me077
_cod_original_cell_volume        5590.4(19)
_cod_database_code               4508687