Zr(IV) and Hf(IV) Metal-Organic Frameworks with reo-topology
Volodymyr Bon; Volodymyr Senkovskyy; Irena Senkovska; Stefan Kaskel; Chem.Commun. 48 (2012) 8407–; doi:10.1039/c2cc34246d

data_7108175
_publ_section_title
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 Zr(IV) and Hf(IV) Metal-Organic Frameworks with reo-topology
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_journal_name_full               Chem.Commun.
_journal_page_first              8407
_journal_paper_doi               10.1039/c2cc34246d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
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Zr6O6(OH)2(C10H2O4S3)4(C6H5CO2)2(H2O)19(C3H7NO)18
;
_chemical_formula_sum            'C108 H184 N18 O65 S12 Zr6'
_chemical_formula_weight         3706.77
_chemical_melting_point          ?
_chemical_name_common            DUT-51(Zr)
_chemical_name_systematic
;
?
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_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            24
_cell_length_a                   49.964(6)
_cell_length_b                   49.964(6)
_cell_length_c                   49.964(6)
_cell_measurement_reflns_used    2158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      2.58
_cell_volume                     124730(3)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       '\D\f scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       2
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11457
_diffrn_reflns_theta_full        34.11
_diffrn_reflns_theta_max         34.11
_diffrn_reflns_theta_min         3.21
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedr
_exptl_crystal_F_000             45840
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_platon_squeeze_details
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_refine_diff_density_max         0.942
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.000013(5)
_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   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0706P)^2^+565.7514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                5878
_reflns_number_total             6283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34246d.txt
_cod_data_source_block           DUT-51(Zr)
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        124726(25)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7108175