A hydrogen-bonded assembly of cucurbit[6]uril and [MoO<sub>2</sub>Cl<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] with catalytic efficacy for the one-pot conversion of olefins to alkoxy products.
Nogueira, Lucie S.; Antunes, Margarida M.; Gomes, Ana C.; Cunha-Silva, Luís; Pillinger, Martyn; Lopes, André D; Valente, Anabela A.; Gonçalves, Isabel S; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11508–11519; doi:10.1039/c9dt02127b

data_7700504
_publ_section_title
;
 A hydrogen-bonded assembly of cucurbit[6]uril and
 [MoO<sub>2</sub>Cl<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>] with
 catalytic efficacy for the one-pot conversion of olefins to alkoxy
 products.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11508
_journal_page_last               11519
_journal_paper_doi               10.1039/c9dt02127b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C36 H36 N24 O12, 2(Cl2 H4 Mo O4), 2(H Cl), 17(H2 O)'
_chemical_formula_sum            'C36 H80 Cl6 Mo2 N24 O37'
_chemical_formula_weight         1845.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '15 November 2018'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2019-02-28 deposited with the CCDC.    2019-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                74.687(4)
_cell_angle_beta                 68.753(4)
_cell_angle_gamma                87.232(4)
_cell_formula_units_Z            1
_cell_length_a                   11.5039(11)
_cell_length_b                   11.9145(10)
_cell_length_c                   14.6279(13)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.43
_cell_volume                     1799.8(3)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60089
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         3.780
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       Block
_exptl_crystal_F_000             946
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8909
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+1.3780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8001
_reflns_number_total             8909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02127b2.cif
_cod_data_source_block           lcs18005(comp2)
_cod_depositor_comments          'Adding full bibliography for 7700504.cif.'
_cod_database_code               7700504
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.923
_shelx_res_checksum              74293