#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/06/4510661.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_4510661
loop_
_publ_author_name
'Tăbăcaru, Aurel'
'Pettinari, Claudio'
'Timokhin, Ivan'
'Marchetti, Fabio'
'Carrasco-Marín, Francisco'
'Maldonado-Hódar, Francisco José'
'Galli, Simona'
'Masciocchi, Norberto'
_publ_section_title
;
 Enlarging an Isoreticular Family:
 3,3′,5,5′-Tetramethyl-4,4′-bipyrazolato-Based Porous
 Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3087
_journal_paper_doi               10.1021/cg400495w
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C10 H12 Cd1 N4'
_chemical_formula_structural     'Cd1 (C10 H12 N4)'
_chemical_formula_sum            'C10 H12 Cd N4'
_chemical_formula_weight         300.63
_chemical_name_systematic
;
catena-3,3',5,5'-tetramethyl-4,4'-bipyrazolato-cd(ii)
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_H-M_alt        'P 61 2 2'
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   9.132637(70)
_cell_length_b                   9.132637(70)
_cell_length_c                   23.09972(24)
_cell_measurement_temperature    298
_cell_volume                     1668.51(3)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'Bruker AXS Commander'
_computing_molecular_graphics    Schakal99
_computing_publication_material  TOPAS-R
_computing_structure_refinement  TOPAS-R
_computing_structure_solution    TOPAS-R
_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_radiation_wavelength     'CuK\a~1~ 1.54056 CuK\a~2~ 1.54439'
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             296
_pd_char_colour                  white
_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        10
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.059
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.084
_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              15
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     24
_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            cg400495w_si_004.cif
_cod_data_source_block           Compound3
_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        1668.514(31)
_cod_original_formula_sum        'C10 H12 Cd1 N4'
_cod_database_code               4510661
loop_
_symmetry_equiv_pos_as_xyz
'-x, -x+y, -z-1/3'
'-x, -y, z+1/2'
'-x+y, -x, z-1/3'
'-x+y, y, -z+1/2'
'-y, -x, -z-1/6'
'-y, x-y, z+1/3'
'y, -x+y, z-1/6'
'y, x, -z+1/3'
'x-y, -y, -z'
'x-y, x, z+1/6'
'x, y, z'
'x, x-y, -z+1/6'
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 6 0.062748(84) 0.12550(17) 0.25 1 0.811(39)
C1 C 6 0 -0.6795828 -0.1666667 0.5 2.811(39)
C2 C 12 0.09955336 -0.717337 -0.1333972 1 2.811(39)
C3 C 12 0.2320749 -0.598968 -0.08911017 1 2.811(39)
H31 H 12 0.2557873 -0.4863435 -0.09529508 1 2.811(39)
H32 H 12 0.1893776 -0.6335707 -0.05102901 1 2.811(39)
H33 H 12 0.3329262 -0.603866 -0.09364769 1 2.811(39)
N1 N 12 0.06152736 -0.877978 -0.146105 1 2.811(39)
C6 C 6 0 -0.5109568 -0.1666667 0.5 2.811(39)
C7 C 12 0.01827063 -0.4142906 -0.2138851 1 2.811(39)
C8 C 12 0.04259178 -0.4542383 -0.2767404 1 2.811(39)
H81 H 12 0.05732017 -0.5501034 -0.2772564 1 2.811(39)
H82 H 12 -0.05418325 -0.4773798 -0.2989624 1 2.811(39)
H83 H 12 0.139663 -0.3599098 -0.2928319 1 2.811(39)
N3 N 12 0.01129187 -0.276152 -0.1958493 1 2.811(39)
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)'
loop_
_diffrn_radiation_type
'Cu K\a'
loop_
_pd_proc_wavelength
1.540562
1.544390
