NO<sub>x</sub><sup>-</sup> anion recognition by bimetallic cryptates: selectivity for nitrite over nitrate.
Chattopadhyay, Taraknath; B S, Anju; Gupta, Shourya; S, Ananya; Bertke, Jeffery A.; Kundu, Subrata; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7085–7089; doi:10.1039/c8dt04971h

data_7048859
_publ_section_title
;
 NO<sub>x</sub><sup>-</sup> anion recognition by bimetallic cryptates:
 selectivity for nitrite over nitrate.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7085
_journal_page_last               7089
_journal_paper_doi               10.1039/c8dt04971h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C36 H54 Cu2 N9 O2, 3(Cl O4)'
_chemical_formula_sum            'C36 H54 Cl3 Cu2 N9 O14'
_chemical_formula_weight         1070.31
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-11 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.9795(5)
_cell_length_b                   9.9795(5)
_cell_length_c                   25.6934(12)
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.36
_cell_volume                     2216.00(19)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2005)'
_computing_data_collection       'APEX3 V2016.5-0 (Bruker, 2016)'
_computing_data_reduction
; 
SAINT V8.37A, XPREP v2014/2, SADABS V2016/2 (Bruker, 2016) 
;
_computing_molecular_graphics    'SHELXLE v932 (Hubschle, 2011)'
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'
_computing_structure_refinement  'SHELX-2018-1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX-2014-5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker APEX ApexII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26086
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.357
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+2.0591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1111
_reflns_number_total             1365
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04971h2.cif
_cod_data_source_block           pCCu2ONO
_cod_depositor_comments
'Adding full bibliography for 7048858--7048859.cif.'
_cod_original_cell_volume        2216.0(2)
_cod_database_code               7048859
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              24297