Bowl-shaped Cu(I) metallamacrocyclic ethylene and carbonyl adducts as structural analogues of organic calixarenes.
Maekawa, Masahiko; Konaka, Hisashi; Minematsu, Toshie; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu; Chemical communications (Cambridge, England)  (2007) 5179–5181; doi:10.1039/b713618h

data_7102377
_publ_section_title
;
 Bowl-shaped Cu(I) metallamacrocyclic ethylene and carbonyl adducts as
 structural analogues of organic calixarenes.
;
_journal_issue                   48
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5179
_journal_page_last               5181
_journal_paper_doi               10.1039/b713618h
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C44 H44 Cu4 N12 4+, 4(P F6 -) '
_chemical_formula_sum            'C44 H44 Cu4 F24 N12 P4'
_chemical_formula_weight         1574.95
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      45
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6057(9)
_cell_length_b                   28.370(2)
_cell_length_c                   14.0685(9)
_cell_measurement_reflns_used    8840
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5829(1)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22491
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3136.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details 'Flack(1983), 2413 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(1)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5905
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          -0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0493P)^2^+7.2415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                5454
_reflns_number_total             5905
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b713618h.txt
_cod_data_source_block
'[Cu4(pprd)4(C2H4)4](PF6)4_Complex2-CCDC-659369'
_cod_original_sg_symbol_Hall     'i 2 -2c '
_cod_original_sg_symbol_H-M      'i b a 2 '
_cod_original_formula_sum        'C44 H44 Cu4 F24 N12 P4 '
_cod_database_code               7102377