Bending by Faulting: A Multiple Scale Study of Copper and Silver Nitropyrazolates
Bertolotti, Federica; Maspero, Angelo; Cervellino, Antonio; Guagliardi, Antonietta; Masciocchi, Norberto; Crystal Growth & Design 14 (2014) 2913–; doi:10.1021/cg500108g

data_4510549
_publ_section_title
;
 Bending by Faulting: A Multiple Scale Study of Copper and Silver
 Nitropyrazolates
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; 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