#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005278.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_7005278
loop_
_publ_author_name
'Rodríguez-Diéguez, A'
'Salinas-Castillo, A'
'Galli, S.'
'Masciocchi, N.'
'M Gutiérrez-Zorrilla, J'
'Vitoria, P.'
'Colacio, E.'
_publ_section_title
;
 Synthesis, X-ray structures and luminescence properties of three
 multidimensional metal-organic frameworks incorporating the versatile
 5-(pyrimidyl)tetrazolato bridging ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1821
_journal_page_last               1828
_journal_paper_doi               10.1039/b618981d
_journal_year                    2007
_chemical_formula_moiety         C5H5CdCl0.5N7.5O
_chemical_formula_sum            'C5 H5 Cd Cl0.5 N7.5 O'
_chemical_formula_weight         316.28
_chemical_name_common
;
catena-(mu-chloro)-(mu-N,N'-azide)-bis(mu4-5-
(pyrimidil)tetrazolate-aquo)--cadmium(ii)
;
_chemical_name_systematic
;
catena-(mu-chloro)-(mu-N,N'-azide)-bis(mu4-5-(pyrimidil)tetrazolate-aquo)-
-cadmium(ii)
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.1767(44)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.10858(80)
_cell_length_b                   6.60053(31)
_cell_length_c                   17.24252(89)
_cell_measurement_temperature    298
_cell_volume                     1825.84(16)
_computing_cell_refinement       TOPAS-R
_computing_data_collection       'D8 software (Bruker AXS, 2001)'
_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    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_pd_char_colour                  colorless
_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        9
_pd_proc_ls_background_function  polynomial
_pd_proc_ls_profile_function     'fundamental parameters'
_pd_proc_ls_prof_R_factor        0.125
_pd_proc_ls_prof_wR_expected     0.093
_pd_proc_ls_prof_wR_factor       0.159
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              12
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.706
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     30
_refine_ls_number_restraints     2
_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            b618981d.txt
_cod_data_source_block           3
_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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        C5H5CdCl0.5N7.5O
_cod_database_code               7005278
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'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
Cd Cd 8 1.03826(20) -0.08601(51) -1.11902(20) 1 2.763(94)
N1 N 8 0.7698294 -0.04653142 -1.074914 1 4.763(94)
N2 N 8 0.8313985 -0.07409579 -1.121531 1 4.763(94)
N3 N 8 0.9040873 -0.05813371 -1.080027 1 4.763(94)
N4 N 8 0.8917047 -0.01996151 -1.005131 1 4.763(94)
C5 C 8 0.8089246 -0.01341924 -1.004429 1 4.763(94)
C6 C 8 0.765698 0.02821116 -0.934468 1 4.763(94)
N7 N 8 0.6820169 0.03163561 -0.9439941 1 4.763(94)
C8 C 8 0.6441631 0.07096214 -0.88006 1 4.763(94)
H8 H 8 0.5849665 0.07031705 -0.8836295 1 4.763(94)
C9 C 8 0.687125 0.1126961 -0.8087124 1 4.763(94)
H9 H 8 0.659077 0.1444828 -0.7641031 1 4.763(94)
C10 C 8 0.773295 0.1055706 -0.8059167 1 4.763(94)
H10 H 8 0.8050036 0.1337947 -0.7579843 1 4.763(94)
N11 N 8 0.8133348 0.0605157 -0.8680901 1 4.763(94)
Cl1 Cl 4 1.0 -0.2734(19) -1.25 1 4.763(94)
N1az N 4 1.0 0.2588(63) -1.25 1 4.763(94)
N2az N 8 1.0295(19) 0.2370(48) -1.1774(10) 1 4.763(94)
O1w O 8 1.0662(12) -0.4416(36) -1.0726(11) 1 4.763(94)
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)'
Cl Cl '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
