Antibacterial activity of copper pyrazolate coordination polymers
Di Nicola, Corrado; Marchetti, Fabio; Tombesi, Alessia; Xhafa, Sonila; Campitelli, Patrizio; Moroni, Marco; Galli, Simona; Pettinari, Riccardo; Pettinari, Claudio; New Journal of Chemistry 47 (2023) 19047–19056; doi:10.1039/D3NJ02378H

data_7062747
_publ_section_title
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 Antibacterial activity of copper pyrazolate coordination polymers
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19047
_journal_page_last               19056
_journal_paper_doi               10.1039/D3NJ02378H
_journal_volume                  47
_journal_year                    2023
_chemical_compound_source        Synthesis
_chemical_formula_moiety         'C6 H4 Cu N6 O4'
_chemical_formula_structural     '[Cu (C3H2N3O2)2]'
_chemical_formula_sum            'C6 H4 Cu N6 O4'
_chemical_formula_weight         287.7
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.018(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.058(3)
_cell_length_b                   7.603(1)
_cell_length_c                   7.3757(9)
_cell_measurement_temperature    298
_cell_volume                     1019.3(2)
_computing_cell_refinement       'TOPAS-R V3'
_computing_data_collection       'Bruker XRD Commander'
_computing_structure_refinement  'TOPAS-R V3'
_computing_structure_solution    'TOPAS-R V3'
_diffrn_ambient_temperature      298
_diffrn_detector_type            'Bruker Lynxeye linear PSD'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'Nickel filter'
_diffrn_radiation_wavelength     CuK\a~1~
_diffrn_source_target            Cu
_diffrn_source_type              'sealed X-ray tube'
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             572
_pd_char_colour                  violet
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105.0
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105.0
_pd_proc_2theta_range_min        8.0
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.015
_pd_proc_ls_prof_wR_expected     0.009
_pd_proc_ls_prof_wR_factor       0.020
_pd_spec_mounting
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              5
_pd_spec_size_equat              5
_pd_spec_size_thick              0.1
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d3nj02378h2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed
to 'calc'. A new data item '_refine_ls_weighting_details' was created
with the value set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062747.cif.
;
_cod_original_cell_volume        1019.2(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7062747