Trans-Fused Macrobicycle "Betweenanene" around a Planar Cu2(μ-CH3O)2 Core Showing Remarkable Antiferromagnetic Interaction
Takayuki Ishida; Kenji Yanagi; Takashi Nogami; Inorganic Chemistry 44 (2005) 7307–7309; doi:10.1021/ic051133u

data_4309780
_publ_section_title
;
Trans-Fused Macrobicycle "Betweenanene" around a Planar
Cu2(\m-CH3O)2 Core Showing Remarkable Antiferromagnetic Interaction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7307
_journal_page_last               7309
_journal_paper_doi               10.1021/ic051133u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C43 H38 B2 Cu2 F8 N16 O3 '
_chemical_formula_sum            'C43 H38 B2 Cu2 F8 N16 O3'
_chemical_formula_weight         1127.58
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-04-25
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                75.06(6)
_cell_angle_beta                 78.10(7)
_cell_angle_gamma                77.56(7)
_cell_formula_units_Z            2
_cell_length_a                   10.342(8)
_cell_length_b                   15.17(1)
_cell_length_c                   15.71(1)
_cell_measurement_reflns_used    43562
_cell_measurement_temperature    90.
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.4
_cell_volume                     2296(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9696
_diffrn_measured_fraction_theta_max 0.9696
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66616
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.24
_refine_ls_extinction_coef       401(18)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.621
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13035
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 3.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.070
_reflns_number_gt                9558
_reflns_number_total             13036
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic051133usi20050708_065356.cif
_cod_data_source_block           '_[Cu2(CH3O)2(dppp)2](BF4)2.(CH3OH)'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C43 H38 B2 Cu2 F8 N16 O3 '
_cod_database_code               4309780