Tetra-armed cyclen bearing two benzo-15-crown-5 ethers in the side arms.
Ikeda, Mari; Matsumoto, Mikako; Kuwahara, Shunsuke; Habata, Yoichi; Inorganic chemistry 53 (2014) 10514–10519; doi:10.1021/ic501590a

data_4341131
_publ_section_title
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 Tetra-armed cyclen bearing two benzo-15-crown-5 ethers in the side arms.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10514
_journal_page_last               10519
_journal_paper_doi               10.1021/ic501590a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C54 H74 Cl6 N4 O10'
_chemical_formula_weight         1151.87
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.070(2)
_cell_angle_beta                 84.4480(10)
_cell_angle_gamma                85.981(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6301(8)
_cell_length_b                   13.5359(8)
_cell_length_c                   16.5061(10)
_cell_measurement_temperature    173
_cell_volume                     2801.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21161
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  0.9113
_exptl_absorpt_correction_T_min  0.9049
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.942
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.281
_refine_ls_R_factor_all          0.1890
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3520
_refine_ls_wR_factor_ref         0.4009
_reflns_number_gt                7585
_reflns_number_total             13809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501590a_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341131--4341132.cif.
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341131