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_7703507
_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         'C46 H55 Ag F6 N5 P'
_chemical_formula_sum            'C46 H55 Ag F6 N5 P'
_chemical_formula_weight         930.79
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 91.9702(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   43.590(2)
_cell_length_c                   10.0840(6)
_cell_measurement_reflns_used    2813
_cell_measurement_temperature    120(2)
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_cell_measurement_theta_min      2.23
_cell_volume                     4343.2(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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'
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_diffrn_reflns_av_R_equivalents  0.0715
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.000
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_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       Plate190209th_styl
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
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_refine_ls_number_reflns         8539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0678
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0474P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6390
_reflns_number_total             8539
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1_Ag
_cod_depositor_comments
'Adding full bibliography for 7703501--7703508.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703507
_shelx_shelxl_version_number     2014/7
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_shelx_res_checksum              3435