Amino-decorated bis(pyrazolate) metal‒organic frameworks for carbon dioxide capture and green conversion into cyclic carbonates
Vismara, Rebecca; Tuci, Giulia; Mosca, Nello; Domasevitch, Kostiantyn V.; Di Nicola, Corrado; Pettinari, Claudio; Giambastiani, Giuliano; Galli, Simona; Rossin, Andrea; Inorganic Chemistry Frontiers 6 (2019) 533–; doi:10.1039/C8QI00997J

data_4349919
_publ_section_title
;
 Amino-decorated bis(pyrazolate) metal--organic frameworks for carbon
 dioxide capture and green conversion into cyclic carbonates
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              533
_journal_paper_doi               10.1039/C8QI00997J
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         'C8.7 H11.3 Cu1 N5.9 O0.9'
_chemical_formula_structural     'Cu (C6H3N5H2) (C3H7NO)0.9'
_chemical_formula_sum            'C8.7 H11.3 Cu N5.9 O0.9'
_chemical_formula_weight         276.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_audit_update_record
;
2018-09-06 deposited with the CCDC.
2018-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2776(10)
_cell_length_b                   7.20969(54)
_cell_length_c                   9.65271(62)
_cell_measurement_temperature    298
_cell_volume                     1063.21(13)
_computing_cell_refinement       'TOPAS-Academic V6'
_computing_data_collection       'Bruker XRD Commander'
_computing_structure_refinement  'TOPAS-Academic V6'
_computing_structure_solution    'TOPAS-Academic V6'
_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    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_pd_char_colour                  brown
_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        8
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.013
_pd_proc_ls_prof_wR_expected     0.005
_pd_proc_ls_prof_wR_factor       0.018
_pd_spec_mounting
;
 packed powder pellet
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              15
_pd_spec_size_equat              20
_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     40
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_cod_data_source_file            c8qi00997j2.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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Imma
_cod_original_formula_sum        'C8.7 H11.3 Cu1 N5.9 O0.9'
_cod_database_code               4349919