Modulation of the CO2 fixation in dinickel azacryptands.
Möller, F; Castañeda-Losada, L; Junqueira, J. R. C.; Miller, R. G.; Reback, M. L.; Mallick, B.; van Gastel, M.; Apfel, U.-P.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 5680–5688; doi:10.1039/c6dt04527h

data_7041959
_publ_section_title
;
 Modulation of the CO2 fixation in dinickel azacryptands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5680
_journal_page_last               5688
_journal_paper_doi               10.1039/c6dt04527h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'2(C40 H60 F3 N12 Ni2 O), 6(Cl O4), 1.68(C2 H6 O), 5(C2 H3 N), (H2 O)'
_chemical_formula_sum            'C93.36 H147.08 Cl6 F6 N29 Ni4 O28.68'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2017-02-03 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR92 (Altomare 1994)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
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_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.2757
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -85
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             11237
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.589
_exptl_transmission_factor_min   0.438
_refine_diff_density_max         1.434
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2438
_refine_ls_R_factor_gt           0.1332
_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^)+(0.1110P)^2^+246.1918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7862
_reflns_number_total             22018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04527h2.cif
_cod_data_source_block           Ni2LAF-N3-ClO4-3_lc179
_cod_depositor_comments
'Adding full bibliography for 7041952--7041960.cif.'
_cod_original_cell_volume        24245(2)
_cod_database_code               7041959
_publcif_datablock.id            {81537af2-2642-41fd-823e-282f2707f93b}
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.438
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_shelx_res_checksum              19485