Cu2{[18]ane-N6} Complexes: Structures, Magnetism, and Phosphate Monoester Binding
Barker, Julia E.; Liu, Yu; Yee, Gordon T.; Chen, Wei-Zhong; Wang, Guangbin; Rivera, Vilma M.; Ren, Tong; Inorganic Chemistry 45 (2006) 7973–7980; doi:10.1021/ic0611140

data_4332940
_publ_section_title
;
 Cu2{[18]ane-N6} Complexes:&#x00A0; Structures, Magnetism, and Phosphate
 Monoester Binding
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7973
_journal_page_last               7980
_journal_paper_doi               10.1021/ic0611140
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H76 Cu2 N6 O30 P2'
_chemical_formula_weight         1117.93
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'P 31'
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
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_cell_length_b                   14.4510(9)
_cell_length_c                   20.6514(18)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.55
_cell_volume                     3734.9(5)
_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      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1770
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.925
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8673
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_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                6206
_reflns_number_total             8673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0611140sup1.cif
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_cod_database_code               4332940