Controlled nitrite anion encapsulation and release in the molecular cavity of decamethylcucurbit[5]uril: solution and solid state studies
Lin, Jing-Xiang; Chen, Yu-Xi; Zhao, Dan; Chen, Yu; Lu, Xiu-Qiang; Lü, Jian; Cao, Rong; Inorganic Chemistry Frontiers 6 (2019) 303–; doi:10.1039/C8QI01168K

data_4349954
_publ_section_title
;
 Controlled nitrite anion encapsulation and release in the molecular
 cavity of decamethylcucurbit[5]uril: solution and solid state studies
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              303
_journal_paper_doi               10.1039/C8QI01168K
_journal_volume                  6
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C36 H36 N24 Na2 O22, 3(O), 2(N O2)'
_chemical_formula_sum            'C36 H36 N26 Na2 O29'
_chemical_formula_weight         1342.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_audit_creation_date             2018-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r1)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.578(5)
_cell_length_b                   14.455(2)
_cell_length_c                   12.0570(17)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      4.14
_cell_volume                     5503.5(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9084
_diffrn_measured_fraction_theta_max 0.9084
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29673
_diffrn_reflns_theta_full        68.3741
_diffrn_reflns_theta_max         68.37
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    1.370
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6205
_exptl_crystal_description       block
_exptl_crystal_F_000             2764.5317
_refine_diff_density_max         1.5052
_refine_diff_density_min         -0.7556
_refine_diff_density_rms         0.1374
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_d_res_high            0.8293
_refine_ls_d_res_low             15.7890
_refine_ls_goodness_of_fit_ref   1.0458
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     791
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0458
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1534P)^2^+36.6391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3141
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.875
_reflns_limit_h_max              38
_reflns_limit_h_min              -37
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                8615
_reflns_number_total             9189
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8qi01168k2.cif
_cod_data_source_block           cu_Q6NaNo2_0m_a
_cod_original_cell_volume        5503.5(13)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               4349954
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Na2(0.7) Na0a(0.3) Na7(0.8) Na3(0.2)
3.a Ternary CH refined with riding coordinates:
 C011(H011), C014(H014), C01G(H01G), C01H(H01H), C01T(H01T), C01U(H01U),
 C01X(H01X), C021(H021), C023(H023), C02A(H02g), C02F(H02j), C02J(H02o)
3.b Secondary CH2 refined with riding coordinates:
 C01K(H01a,H01b), C01M(H01c,H01d), C01Q(H01e,H01f), C01R(H01i,H01j), C01Y(H01k,
 H01l), C01Z(H01m,H01n), C024(H02a,H02b), C027(H02c,H02d), C028(H02e,H02f),
 C02D(H02h,H02i), C02H(H02k,H02l), C02I(H02m,H02n)
;
_olex2_submission_special_instructions 'No special instructions were received'