Tailoring the Dimensionality of Metal‒Organic Frameworks Incorporating Pt and Pd. From Molecular Complexes to 3D Networks
Hafizović, Jasmina; Krivokapić, Alexander; Szeto, Kai C.; Jakobsen, Søren; Lillerud, Karl Petter; Olsbye, Unni; Tilset, Mats; Crystal Growth & Design 7 (2007) 2302–; doi:10.1021/cg7008094

data_4504470
_publ_section_title
;
 Tailoring the Dimensionality of Metal--Organic Frameworks Incorporating
 Pt and Pd. From Molecular Complexes to 3D Networks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2302
_journal_paper_doi               10.1021/cg7008094
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C14 H15 Ce1 Cl2 N2 O12 Pt1, 1.5(O)'
_chemical_formula_sum            'C14 H15 Ce Cl2 N2 O13.5 Pt'
_chemical_formula_weight         833.39
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-01-25
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                71.459(2)
_cell_angle_beta                 85.220(2)
_cell_angle_gamma                86.616(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6642(11)
_cell_length_b                   10.7953(15)
_cell_length_c                   13.982(2)
_cell_measurement_reflns_used    8275
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.67
_cell_volume                     1092.3(3)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10295
_diffrn_reflns_theta_full        25.186
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.991
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.771
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.534
_exptl_crystal_description       block
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9793
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0181
_refine_ls_shift/su_max          0.000988
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.206 0.129 0.107 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0215
_refine_ls_wR_factor_gt          0.0204
_refine_ls_wR_factor_ref         0.0204
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4586
_reflns_number_total             5040
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   1.08
_oxford_diffrn_Wilson_scale      100.80
_oxford_refine_ls_scale          0.10115(8)
_oxford_structure_analysis_title 'ak38 in P-1'
_cod_data_source_file            cg7008094-file004.cif
_cod_data_source_block           Structure2-Ce-Pt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1092.4(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C14 H15 Ce1 Cl2 N2 O13.50 Pt1'
_cod_database_code               4504470