#------------------------------------------------------------------------------
#$Date: 2018-07-15 23:29:24 +0300 (Sun, 15 Jul 2018) $
#$Revision: 209041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/05/4510548.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_4510548
loop_
_publ_author_name
'Bertolotti, Federica'
'Maspero, Angelo'
'Cervellino, Antonio'
'Guagliardi, Antonietta'
'Masciocchi, Norberto'
_publ_section_title
;
 Bending by Faulting: A Multiple Scale Study of Copper and Silver
 Nitropyrazolates
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2913
_journal_paper_doi               10.1021/cg500108g
_journal_volume                  14
_journal_year                    2014
_chemical_formula_iupac          'silver(i) 4-nitropyrazolate'
_chemical_formula_moiety         'C9 H6 Ag3 N9 O6'
_chemical_formula_structural     'C9 H6 Ag3 N9 O6'
_chemical_formula_sum            'C9 H6 Ag3 N9 O6'
_chemical_formula_weight         659.81
_chemical_name_common            Agnpz
_chemical_name_systematic        'Trimeric silver(I) 4-nitropyrazolate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.707(20)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.2423(35)
_cell_length_b                   11.6000(17)
_cell_length_c                   3.50909(67)
_cell_measurement_temperature    298
_cell_volume                     797.0(2)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_data_collection       'local @ SLS'
_computing_data_reduction        'local @ SLS'
_computing_molecular_graphics
'SCHAKAL, E.Keller, Chemie uns. Zeit 1980,14,56'
_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            'MYTHEN linear PSD'
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_monochromator  'Silicon channel cut'
_diffrn_radiation_wavelength     0.7752761
_diffrn_source_type              synchrotron
_exptl_absorpt_coefficient_mu    4.97
_exptl_crystal_density_diffrn    2.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_pd_char_colour                  white
_pd_instr_location
; 
Paul Scherrer Institut - SLS Synchrotron
;
_pd_meas_2theta_range_inc        0.0036
_pd_meas_2theta_range_max        122.882
_pd_meas_2theta_range_min        1.094
_pd_meas_number_of_points        33831
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0036
_pd_proc_2theta_range_max        40
_pd_proc_2theta_range_min        4
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.044
_pd_proc_ls_prof_wR_expected     0.003
_pd_proc_ls_prof_wR_factor       0.047
_pd_spec_mounting
;
packed powder glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.3
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   14.9
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cg500108g_si_003.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitks,
 2018-07-15

 Adding full bibliography for 4510548--4510549.cif.
;
_cod_original_cell_volume        796.98(25)
_cod_database_code               4510548
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z
3 x+1/2,y+1/2,z
4 -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
Ag1 Ag 2 0 0 0 1 1.205(57)
N1 N 4 0.09859686 0.003230082 0.3407364 1 1.205(57)
N2 N 4 0.1310354 0.1029223 0.4822828 1 1.205(57)
C1 C 4 0.1951622 0.0758143 0.6951763 1 1.205(57)
C2 C 4 0.2023563 -0.04063157 0.6852054 1 1.205(57)
C3 C 4 0.1426756 -0.08549108 0.4661495 1 1.205(57)
N3 N 4 0.263008 -0.1055564 0.8748338 1 1.205(57)
O1 O 4 0.3149713 -0.05418828 1.069238 1 1.205(57)
O2 O 4 0.2633306 -0.2128941 0.8439022 1 1.205(57)
H1 H 4 0.228992 0.1288993 0.8276034 1 1.205(57)
H3 H 4 0.1334049 -0.1648653 0.4105065 1 1.205(57)
Ag2 Ag 4 0.08272183 0.2686448 0.3652633 1 1.205(57)
N4 N 4 0.03140135 0.4186338 0.1287801 1 1.205(57)
C4 C 4 0.05080845 0.5301371 0.2083706 1 1.205(57)
C5 C 2 0 0.5990499 0 1 1.205(57)
N5 N 2 0 0.72405 0 1 1.205(57)
O3 O 4 -0.04998965 0.7779294 -0.2050126 1 1.205(57)
H4 H 4 0.09253086 0.5554445 0.3794785 1 1.205(57)
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)'
Ag Ag '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
synchrotron
loop_
_pd_proc_wavelength
0.7752761
