Design, synthesis and characterization of a Pt‒Gd metal‒organic framework containing potentially catalytically active sites
Szeto, Kai C.; Kongshaug, Kjell Ove; Jakobsen, Søren; Tilset, Mats; Lillerud, Karl Petter; Dalton Transactions  (2008) 2054–2060; doi:10.1039/b719766g

data_7003799
_publ_section_title
;
 Design, synthesis and characterization of a Pt--Gd metal--organic
 framework containing potentially catalytically active sites
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2054
_journal_page_last               2060
_journal_paper_doi               10.1039/b719766g
_journal_year                    2008
_chemical_formula_moiety         'C36 H18 Cl6 Gd2 N6 O18 Pt3, 5(H2O)'
_chemical_formula_sum            'C36 H40 Cl6 Gd2 N6 O23 Pt3'
_chemical_formula_weight         2037.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_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                   18.021(4)
_cell_length_b                   19.884(4)
_cell_length_c                   28.125(6)
_cell_measurement_reflns_used    37175
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      18.67
_cell_measurement_theta_min      1.45
_cell_volume                     10078(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'Diamond 3.0 (Crystal Impact GbR)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens Bruker SMART CCD'
_diffrn_measurement_method       '\w scan'
_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  0.1994
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37175
_diffrn_reflns_theta_full        18.67
_diffrn_reflns_theta_max         18.67
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.300
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.2337
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Sheldrick, G.M. (anon) SHELX97 Release 97-2 (1998)
I/sigma threshold for reflections = 5.000
Delta(U)/lambda**2 = 0.000
Highest even order spherical harmonic = 6
Highest odd order spherical harmonic = 3
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             7568
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         3833
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+101.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                2529
_reflns_number_total             3833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719766g.txt
_cod_data_source_block           3genPt-Gd-MOF
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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               7003799
_exptl_absorpt_rmerge_before     0.0945
_exptl_absorpt_rmerge_after      0.0637