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_4504469
_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 H11 Cl2 Co1 N2 O14 Pt1'
_chemical_formula_sum            'C14 H11 Cl2 Co N2 O14 Pt'
_chemical_formula_weight         756.17
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-01-23
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 95.686(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.607(3)
_cell_length_b                   26.232(7)
_cell_length_c                   7.5531(19)
_cell_measurement_reflns_used    2291
_cell_measurement_temperature    105
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      3.11
_cell_volume                     2288.4(10)
_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 0.996
_diffrn_measured_fraction_theta_max 0.970
_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  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9523
_diffrn_reflns_theta_full        27.137
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.553
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.136
_exptl_absorpt_correction_T_max  0.24
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0355
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.000592
_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: 
 0.175 0.520E-01 0.386E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0401
_refine_ls_wR_factor_gt          0.0217
_refine_ls_wR_factor_ref         0.0217
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1815
_reflns_number_total             2753
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   1.27
_oxford_diffrn_Wilson_scale      321.99
_oxford_refine_ls_scale          0.05928(7)
_oxford_structure_analysis_title 'C2-c in C2/c'
_cod_data_source_file            cg7008094-file003.cif
_cod_data_source_block           Structure1-Co-Pt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2288.5(10)
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        'C14 H11 Cl2 Co1 N2 O14 Pt1'
_cod_database_code               4504469