Stability and Porosity Enhancement through Concurrent Ligand Extension and Secondary Building Unit Stabilization
Sun, Daofeng; Ke, Yanxiong; Mattox, Tracy M.; Parkin, Sean; Zhou, Hong-Cai; Inorganic Chemistry 45 (2006) 7566–7568; doi:10.1021/ic0609002

data_4332823
_publ_section_title
;
 Stability and Porosity Enhancement through Concurrent Ligand Extension
 and Secondary Building Unit Stabilization
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7566
_journal_page_last               7568
_journal_paper_doi               10.1021/ic0609002
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'Zn8 4(O H) 4(C45 H27 O6)'
_chemical_formula_sum            'C180 H112 N0 O28 Zn8'
_chemical_formula_weight         3245.66
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 108.373(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.6215(9)
_cell_length_b                   15.0763(3)
_cell_length_c                   42.9953(9)
_cell_measurement_temperature    90(2)
_cell_volume                     21298.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            123280
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.410
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.8058
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadas
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0000009(7)
_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   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         19052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                13723
_reflns_number_total             19052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0609002sup2.cif
_cod_data_source_block           x05087s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        21298.0(8)
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4332823