#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202638.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7202638
loop_
_publ_author_name
'Jorge A. R. Navarro'
'Elisa Barea'
'Juan M. Salas'
'Norberto Masciocchi'
'Simona Galli'
'Angelo Sironi'
'Conchi O. Ania'
'José B. Parra'
_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         C8H8F2N4O4Pd1
_chemical_formula_sum            'C8 H8 F2 N4 O4 Pd'
_chemical_formula_weight         368.59
_chemical_name_common
'catena-bis(5-fluoro-pyrimidin-2-olate)-pd(ii) bisaquo'
_chemical_name_systematic
;
catena-bis(5-fluoro-pyrimidin-2-olate)-pd(ii) bisaquo
;
_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                   16.31134(85)
_cell_length_b                   16.31134(85)
_cell_length_c                   16.31134(85)
_cell_measurement_temperature    298
_cell_volume                     4339.8(4)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'D8 software (Bruker AXS, Anno@@@@@@@@@@@)'
_computing_data_reduction        TOPAS-R
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_diffrn_ambient_temperature      298
_diffrn_detector                 scintillator
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'HOPG Graphite'
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_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             step
_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_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.116
_pd_proc_ls_prof_wR_expected     0.087
_pd_proc_ls_prof_wR_factor       0.149
_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   1.712
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     11
_refine_ls_number_restraints     1
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Yi]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            b617698d.txt
_cod_data_source_block           1
_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        4339.79(68)
_cod_original_sg_symbol_H-M      Pn-3m
_cod_original_formula_sum        C8H8F2N4O4Pd1
_cod_database_code               7202638
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, -z, -y'
'-x, z+1/2, y+1/2'
'-x, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'-x+1/2, -z+1/2, y'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, -z+1/2'
'-y, -x, -z'
'-y, -z, -x'
'-y, z+1/2, x+1/2'
'-y, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z'
'-y+1/2, -z+1/2, x'
'-y+1/2, z, -x+1/2'
'-y+1/2, x, -z+1/2'
'-z, -x, -y'
'-z, -y, -x'
'-z, y+1/2, x+1/2'
'-z, x+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y, -x+1/2'
'-z+1/2, x, -y+1/2'
'z, -x+1/2, -y+1/2'
'z, -y+1/2, -x+1/2'
'z, y, x'
'z, x, y'
'z+1/2, -x, y+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, y+1/2, -x'
'z+1/2, x+1/2, -y'
'y, -x+1/2, -z+1/2'
'y, -z+1/2, -x+1/2'
'y, z, x'
'y, x, z'
'y+1/2, -x, z+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, z+1/2, -x'
'y+1/2, x+1/2, -z'
'x, -y+1/2, -z+1/2'
'x, -z+1/2, -y+1/2'
'x, z, y'
'x, y, z'
'x+1/2, -y, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z+1/2, -y'
'x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pd Pd 12 0.75 0.25 0.5 1 4.98(11)
N1 N 48 0.8044496 0.1870711 0.4143074 1 6.98(11)
C2 C 48 0.8818304 0.1065089 0.2921526 1 6.98(11)
C3 C 48 0.8818159 0.2078632 0.3935276 1 6.98(11)
C4 C 48 0.7657736 0.1259979 0.3740097 1 6.98(11)
C5 C 48 0.9205064 0.1675821 0.3324503 1 6.98(11)
N6 N 48 0.8044641 0.08571681 0.3129324 1 6.98(11)
O1 O 48 0.6941381 0.106746 0.3932503 1 6.98(11)
H2 H 48 0.909057 0.07816293 0.2491722 1 6.98(11)
H3 H 48 0.9090323 0.2508406 0.4218852 1 6.98(11)
F1 F 48 0.9978727 0.1883742 0.3116705 1 6.98(11)
O1w O 24 0.9669(16) 0.6377(12) 0.6377(12) 1 6.98(11)
O2w O 24 0.9029(13) 0.5020(13) 0.5020(13) 1 6.98(11)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
F F 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O 'International Tables for Crystallography (Vol. IV)'
Pd Pd 'International Tables for Crystallography (Vol. IV)'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
loop_
_pd_proc_wavelength
1.540562
1.544390
