Host‒guest chemistry between cyclodextrin and a hydrogen evolution catalyst cobaloxime
Kato, Masaru; Kon, Keita; Hirayama, Jun; Yagi, Ichizo; New Journal of Chemistry 43 (2019) 10087–; doi:10.1039/C9NJ00081J

data_7058397
_publ_section_title
;
 Host--guest chemistry between cyclodextrin and a hydrogen evolution
 catalyst cobaloxime
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10087
_journal_paper_doi               10.1039/C9NJ00081J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C13H18ClCoN5O7S, C6H16N, CH4O'
_chemical_formula_sum            'C20 H38 Cl Co N6 O8 S'
_chemical_formula_weight         617.00
_chemical_name_common
'Tetraethylammonium chloro(pyridyl-4-sulfonate)bis(dimethylglyoximato)cobalt(III) methanol'
_chemical_name_systematic
'Tetraethylammonium chloro(pyridyl-4-sulfonate)bis(dimethylglyoximato)cobalt(III) methanol'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-01-13 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1208
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            15310
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.075
_diffrn_reflns_theta_min         1.629
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.852
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_exptl_absorpt_correction_T_min  0.8530
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_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.496
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_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0615P)^2^+0.1640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3305
_reflns_number_total             6014
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments          'Adding full bibliography for 7058397.cif.'
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_shelx_estimated_absorpt_t_min   0.853
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