#------------------------------------------------------------------------------
#$Date: 2018-07-15 22:29:24 +0200 (dom 15 de jul de 2018) $
#$Revision: 209041 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/05/4510549.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_4510549
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          'copper(i) 4-nitropyrazolate'
_chemical_formula_moiety         'C9 H6 Cu3 N9 O6'
_chemical_formula_structural     'C9 H6 Cu3 N9 O6'
_chemical_formula_sum            'C9 H6 Cu3 N9 O6'
_chemical_formula_weight         526.84
_chemical_name_common            Cunpz
_chemical_name_systematic        'Trimeric copper(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                 104.545(29)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8406(49)
_cell_length_b                   11.4434(18)
_cell_length_c                   3.53756(99)
_cell_measurement_temperature    298
_cell_volume                     777.4(3)
_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    5.54
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_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        0.036
_pd_proc_ls_prof_wR_expected     0.003
_pd_proc_ls_prof_wR_factor       0.044
_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_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_002.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitks,
 2018-07-15

 Adding full bibliography for 4510548--4510549.cif.
;
_cod_original_cell_volume        777.44(33)
_cod_database_code               4510549
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
Cu1 Cu 2 0 0 0 1 1.039(88)
N1 N 4 0.09112253 0.0001305643 0.2979755 1 1.039(88)
N2 N 4 0.1242492 0.1023951 0.4222402 1 1.039(88)
C1 C 4 0.1898693 0.07664136 0.6327908 1 1.039(88)
C2 C 4 0.197298 -0.04153993 0.6386537 1 1.039(88)
C3 C 4 0.1362692 -0.08882621 0.4317264 1 1.039(88)
N3 N 4 0.2593853 -0.1058377 0.8316423 1 1.039(88)
O1 O 4 0.3125151 -0.05215183 1.013739 1 1.039(88)
O2 O 4 0.2597789 -0.2149528 0.815915 1 1.039(88)
H1 H 4 0.2244468 0.1315622 0.7544173 1 1.039(88)
H3 H 4 0.126832 -0.1697825 0.3882447 1 1.039(88)
Cu2 Cu 4 0.07896933 0.2437846 0.2962297 1 1.039(88)
N4 N 4 0.02973621 0.3771451 0.1462376 1 1.039(88)
C4 C 4 0.04811421 0.4901739 0.2366173 1 1.039(88)
C5 C 2 0 0.5600296 0 1 1.039(88)
N5 N 2 0 0.68674 0 1 1.039(88)
O3 O 4 -0.04733882 0.7413565 -0.2328041 1 1.039(88)
H4 H 4 0.08762418 0.5158276 0.4309205 1 1.039(88)
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)'
Cu Cu '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
