Influence of the Primary and Secondary Coordination Spheres on Nitric Oxide Adsorption and Reactivity in Cobalt(II)–Triazolate Frameworks
Oktawiec, Julia; Jiang, Henry Z. H.; Turkiewicz, Ari B.; Long, Jeffrey R.; Chemical Science  (2021) –; doi:10.1039/D1SC03994F

data_1564992
_publ_section_title
;
 Influence of the Primary and Secondary Coordination Spheres on Nitric
 Oxide Adsorption and Reactivity in Cobalt(II)--Triazolate Frameworks
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03994F
_journal_year                    2021
_chemical_formula_moiety         'C3 H Cl Co N3.80, 0.398(O2)'
_chemical_formula_sum            'C3 H Cl Co N3.8 O0.8'
_chemical_formula_weight         197.31
_chemical_name_common            Co2Cl2bbta_2mbarNO_298K
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2021-07-20 deposited with the CCDC.	2021-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.48533(39)
_cell_length_b                   24.48533(39)
_cell_length_c                   8.30560(15)
_cell_measurement_temperature    298
_cell_volume                     4312.35(12)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_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            'Perkin Elmer a-Si Flat Panel'
_diffrn_measurement_device_type  custom
_diffrn_radiation_monochromator  'DCM Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.45411
_exptl_crystal_colour            brown
_exptl_crystal_description       powder
_pd_char_colour                  brown
_pd_instr_location
' Advanced Photon Source, Argonne National Laboratory'
_pd_meas_2theta_range_inc        0.006167
_pd_meas_2theta_range_max        19.493833
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2999
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        19.493833
_pd_proc_2theta_range_min        1.500
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr     March-Dollase
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.027
_pd_proc_ls_prof_wR_expected     0.022
_pd_proc_ls_prof_wR_factor       0.037
_pd_spec_mounting
;
packed powder in flame-sealed borosilicate glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.68
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    7
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.010
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d1sc03994f2.cif
_cod_data_source_block           Co2Cl2bbta_2mbarNO_298K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (3 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (4 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        4312.35(16)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'C3 H Cl Co N3.80 O0.80'
_cod_database_code               1564992