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_7041958
_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         'C39 H57 N8 Ni2 O3, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C43 H63 Cl2 N10 Ni2 O11'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-25 deposited with the CCDC.
2017-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      56.2
_cell_measurement_theta_min      5.9
_cell_volume                     4724.8(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
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_computing_molecular_graphics    'Diamond (Brandenburg 2011)'
_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      170(2)
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.996
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42885
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.132
_diffrn_reflns_theta_min         3.010
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9092
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 [X-Red (Stoe & Cie, 2001) and X-Shape (Stoe & Cie, 1999)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
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_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0111(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         10314
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0713
_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^)+(0.1241P)^2^+4.6433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7729
_reflns_number_total             10314
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {87e2ab00-862c-4229-9c9c-bf9d653d4f73}
_cod_data_source_file            c6dt04527h2.cif
_cod_data_source_block           Ni2LAOH-Me-ClO4-2_jo-007
_cod_depositor_comments
'Adding full bibliography for 7041952--7041960.cif.'
_cod_database_code               7041958
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              74657