Binuclear Copper(I) Macrocycles Synthesized via the Weak-Link Approach
Martin S. Masar; Chad A. Mirkin; Charlotte L. Stern; Lev N. Zakharov; Arnold L. Rheingold; Inorganic Chemistry 43 (2004) 4693–4701; doi:10.1021/ic049658u

data_4311345
_publ_section_title
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 Binuclear Copper(I) Macrocycles Synthesized via the Weak-Link Approach
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4693
_journal_page_last               4701
_journal_paper_doi               10.1021/ic049658u
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C80 H82 Cu2 F12 N6 O4 P6'
_chemical_formula_weight         1732.42
_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                64.8710(10)
_cell_angle_beta                 83.7730(10)
_cell_angle_gamma                79.8580(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1577(9)
_cell_length_b                   13.1576(10)
_cell_length_c                   13.3052(10)
_cell_measurement_temperature    153(2)
_cell_volume                     2051.4(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      153(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19300
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9221
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.9277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                7338
_reflns_number_total             9628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049658usi20040315_041258_3.cif
_cod_data_source_block           s92n(Cu-BDE-MeCN,8)
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4311345