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_4504471
_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_absolute_configuration ad
_chemical_formula_moiety         'C23 H27 Cl2 N5 O11 Pt Zn2, 3(C3 H7 N O)'
_chemical_formula_sum            'C32 H48 Cl2 N8 O14 Pt Zn2'
_chemical_formula_weight         1165.53
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-24
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.340(4)
_cell_length_b                   12.766(2)
_cell_length_c                   14.903(3)
_cell_measurement_reflns_used    8215
_cell_measurement_temperature    105
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     4440.5(14)
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      105
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_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  0.027
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40175
_diffrn_reflns_theta_full        27.544
_diffrn_reflns_theta_max         28.396
_diffrn_reflns_theta_min         1.745
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.404
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.83
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.355(7)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.040002
_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: 
 0.380 0.301 0.211 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0526
_refine_ls_wR_factor_gt          0.0393
_refine_ls_wR_factor_ref         0.0393
_reflns_limit_h_max              31
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                7989
_reflns_number_total             10601
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   1.81
_oxford_diffrn_Wilson_scale      407.04
_oxford_refine_ls_scale          0.05207(6)
_oxford_structure_analysis_title 'Pna2-1 in Pna2(1)'
_cod_data_source_file            cg7008094-file005.cif
_cod_data_source_block           Structure3-Zn-Pt
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4440.1(14)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C32 H48 Cl2 N8 O14 Pt1 Zn2'
_cod_database_code               4504471