Borderline microporous?ultramicroporous palladium(ii) coordination polymer networks. Effect of pore functionalisation on gas adsorption properties
Jorge A. R. Navarro; Elisa Barea; Juan M. Salas; Norberto Masciocchi; Simona Galli; Angelo Sironi; Conchi O. Ania; José B. Parra; Journal of Materials Chemistry 17 (2007) 1939–; doi:10.1039/b617698d

data_7202639
_publ_section_title
;
 Borderline microporous?ultramicroporous palladium(ii) coordination
 polymer networks. Effect of pore functionalisation on gas adsorption
 properties
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1939
_journal_paper_doi               10.1039/b617698d
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         C8H4F2N4O2Pd1
_chemical_formula_sum            'C8 H4 F2 N4 O2 Pd'
_chemical_formula_weight         332.56
_chemical_name_common            catena-bis(5-fluoro-pyrimidin-2-olate)-pd(ii)
_chemical_name_systematic
;
catena-bis(5-fluoro-pyrimidin-2-olate)-pd(ii)
;
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.29569(84)
_cell_length_b                   16.29569(84)
_cell_length_c                   16.29569(84)
_cell_measurement_temperature    400
_cell_volume                     4327.3(4)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'D8 software (Bruker AXS)'
_computing_data_reduction        TOPAS-R
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      400
_diffrn_detector                 'Linear position sensitive'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  none
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_pd_char_colour                  yellow
_pd_char_particle_morphology     plate-like
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  polynomial
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.083
_pd_proc_ls_prof_wR_expected     0.022
_pd_proc_ls_prof_wR_factor       0.112
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     17
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            b617698d.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4327.31(67)
_cod_original_sg_symbol_H-M      Pn-3m
_cod_original_formula_sum        C8H4F2N4O2Pd1
_cod_database_code               7202639