Large pores generated by the combination of different inorganic units in a zinc hydroxide ethynylene diisophthalate MOF
Hausdorf, Steffen; Seichter, Wilhelm; Weber, Edwin; Mertens, Florian O. R. L.; Dalton Transactions  (2009) 1107–1113; doi:10.1039/b813532k

data_7000472
_publ_section_title
;
 Large pores generated by the combination of different inorganic units
 in a zinc hydroxide ethynylene diisophthalate MOF
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1107
_journal_page_last               1113
_journal_paper_doi               10.1039/b813532k
_journal_year                    2009
_chemical_formula_moiety         'C150 H166 N12 O56 Zn12'
_chemical_formula_sum            'C150 H166 N12 O56 Zn12'
_chemical_formula_weight         3817.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   27.4099(6)
_cell_length_b                   45.3338(8)
_cell_length_c                   20.1308(4)
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2358
_cell_measurement_theta_min      2.54
_cell_volume                     25014.4(9)
_computing_cell_refinement       'SAINT-NT (Bruker, 2003)'
_computing_data_collection       'Kappa APEX II (Bruker-AXS)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            447889
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.6173
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7832
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.233
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1688
_refine_ls_number_reflns         54739
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1497P)^2^+3.1204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                41016
_reflns_number_total             54739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B813532K.txt
_cod_data_source_block           mert7xnew
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7000472