#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329100.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_4329100
loop_
_publ_author_name
'Claudio Pettinari'
'Aurel Tăbăcaru'
'Ishtvan Boldog'
'Konstantin V. Domasevitch'
'Simona Galli'
'Norberto Masciocchi'
_publ_contact_author_address
;
      Dipartimento di Scienza e Alta Tecnologia,
      Universitá dell'Insubria,
      Via Valleggio 11, 22100 Como, Italy
;
_publ_contact_author_email       simona.galli@uninsubria.it
_publ_contact_author_fax         +39-031-2386630
_publ_contact_author_name        'Dr. Simona Galli'
_publ_contact_author_phone       +39-031-2386627
_publ_section_title
;
 Novel Coordination Frameworks Incorporating the 4,4'-Bipyrazolyl Ditopic
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5235
_journal_page_last               5245
_journal_paper_doi               10.1021/ic3001416
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C10 H12 Cd1 N4 O4'
_chemical_formula_structural     'Cd1 (C6 H6 N4) (C2 H3 O2)2'
_chemical_formula_sum            'C10 H12 Cd N4 O4'
_chemical_formula_weight         364.64
_chemical_name_systematic
;
catena-4,4'-bipyrazole-cd(ii) bis-acetate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.95354(243)
_cell_angle_beta                 97.89996(314)
_cell_angle_gamma                70.13743(303)
_cell_formula_units_Z            1
_cell_length_a                   4.997105(18)
_cell_length_b                   7.22401(27)
_cell_length_c                   10.79028(57)
_cell_measurement_temperature    298
_cell_volume                     337.34(2)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_F_000             180
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_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        8
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.054
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.070
_pd_spec_mounting
;
packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              8
_pd_spec_size_equat              10
_pd_spec_size_thick              0.1
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_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            ic3001416_si_007.cif
_cod_data_source_block           Compound8
_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        337.331(26)
_cod_original_formula_sum        'C10 H12 Cd1 N4 O4'
_cod_database_code               4329100
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'x, y, 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
Cd Cd 1 0 0 0 1 6.02228
C4 C 2 0.02935247 0.4416945 0.4264514 1 8.02228
C5 C 2 0.1972654 0.491841 0.3636097 1 8.02228
H5 H 2 0.2817624 0.6014283 0.4040653 1 8.02228
N1 N 2 0.2229764 0.3575605 0.2326846 1 8.02228
N2 N 2 0.07095385 0.2244241 0.2146101 1 8.02228
C6 C 2 -0.04871235 0.2764218 0.3343645 1 8.02228
H6 H 2 -0.166205 0.2091132 0.3508048 1 8.02228
H0 H 2 0.3285866 0.3568807 0.1656283 1 8.02228
C1 C 2 0.44813 0.2656 -0.20279 1 8.02228
C2 C 2 0.3779067 0.2154651 -0.09609011 1 8.02228
O1 O 2 0.5399799 0.2184933 0.003347494 1 8.02228
O2 O 2 0.1552963 0.1692172 -0.1035451 1 8.02228
H1 H 2 0.5793259 0.3433902 -0.1697855 1 8.02228
H2 H 2 0.5310932 0.138232 -0.2756283 1 8.02228
H3 H 2 0.2800446 0.3480715 -0.2329623 1 8.02228
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)'
Cd Cd 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
O O '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
