Metal-Organic Framework Assembled from T-Shaped and Octahedral Nodes: A Mixed-Linker Strategy To Create a Rare Anatase TiO2 Topology
Jennifer M. Verduzco; Haemi Chung; Chunhua Hu; Wonyoung Choe; Inorganic Chemistry 48 (2009) 9060–9062; doi:10.1021/ic9009916

data_4303239
_publ_section_title
;
Metal-Organic Framework Assembled from T-Shaped and Octahedral Nodes: A
Mixed-Linker Strategy To Create a Rare Anatase TiO2 Topology
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9060
_journal_page_last               9062
_journal_paper_doi               10.1021/ic9009916
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C112 H68 N12 O8 Zn4'
_chemical_formula_sum            'C112 H68 N12 O8 Zn4'
_chemical_formula_weight         1971.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.8557(19)
_cell_length_b                   34.817(2)
_cell_length_c                   52.617(3)
_cell_measurement_reflns_used    7770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.02
_cell_measurement_theta_min      2.20
_cell_volume                     58359(6)
_computing_cell_refinement       'SAINT+ (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        SAINT+
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex CCD'
_diffrn_measurement_method       '\w 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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            141650
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_T_max  0.9264
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.224
_platon_squeeze_details
;
Disordered, independent solvent molecules were eliminated from the refinement 
using SQUEEZE/PLATON [Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13].
_refine_ls_R_factor_all           0.1983 
_refine_ls_R_factor_gt            0.1215 
_refine_ls_wR_factor_ref          0.4095 
_refine_ls_wR_factor_gt           0.3388 
;
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         12939
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6464
_reflns_number_total             12939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9009916_si_002.cif
_cod_data_source_block           c8ch11sq
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4303239