Orthogonality of Jahn‒Teller axes in a dinuclear Cu(ii) complex bridged by one F− anion
Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Chemical Communications 46 (2010) 4619–4621; doi:10.1039/c001718c

data_7111604
_publ_section_title
;
 Orthogonality of Jahn--Teller axes in a dinuclear Cu(ii) complex bridged
 by one F&#x2212; anion
;
_journal_issue                   25
_journal_name_full               'Chemical Communications'
_journal_page_first              4619
_journal_page_last               4621
_journal_paper_doi               10.1039/c001718c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C77 H63 B3 Cu2 F13 N7 '
_chemical_formula_sum            'C77 H63 B3 Cu2 F13 N7'
_chemical_formula_weight         1492.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.980(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.642(6)
_cell_length_b                   17.709(4)
_cell_length_c                   19.883(6)
_cell_measurement_reflns_used    26173
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.1
_cell_volume                     6899(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112771
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3056.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     982
_refine_ls_number_reflns         9473
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
6405.8800 8401.0200 0.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                9354
_reflns_number_total             17078
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            C001718Csup1.cif
_cod_data_source_block           '__str0112b'
_cod_original_formula_sum        'C77 H63 B3 Cu2 F13 N7 '
_cod_database_code               7111604