Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl groups.
Ju, Huiyeong; Tenma, Honoka; Iwase, Miki; Lee, Eunji; Ikeda, Mari; Kuwahara, Shunsuke; Habata, Yoichi; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3112–3119; doi:10.1039/d0dt00335b

data_7703506
_publ_section_title
;
 Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl
 groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3112
_journal_page_last               3119
_journal_paper_doi               10.1039/d0dt00335b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H52 Cd N6 O6, C2 H4 Cl2'
_chemical_formula_sum            'C46 H56 Cd Cl2 N6 O6'
_chemical_formula_weight         972.26
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.789(2)
_cell_angle_gamma                90
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_cell_length_b                   26.442(4)
_cell_length_c                   9.0080(13)
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1233
_diffrn_reflns_av_unetI/netI     0.1115
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
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_diffrn_reflns_limit_k_min       -32
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_diffrn_reflns_number            38044
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.075
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
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_exptl_transmission_factor_min   0.5309
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0668
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+1.2396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.2008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5549
_reflns_number_total             8874
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00335b2.cif
_cod_data_source_block           1_Cd
_cod_depositor_comments
'Adding full bibliography for 7703501--7703508.cif.'
_cod_original_cell_volume        4511.2(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703506
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