Synthesis and Characterization of a Novel Tetranuclear Copper(II) Resorc[4]arene Complex Possessing Four Structurally Different Copper Centers
O. Danny Fox; N. Kent Dalley; Roger G. Harrison; Inorganic Chemistry 39 (2000) 620–622; doi:10.1021/ic990798r

data_4300098
_publ_section_title
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Synthesis and Characterization of a Novel Tetranuclear Copper(II)
Resorc[4]arene Complex Possessing Four Structurally Different Copper Centers
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              620
_journal_page_last               622
_journal_paper_doi               10.1021/ic990798r
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C99 H101 Cl5 Cu4 N12 O41'
_chemical_formula_weight         2546.33
_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                89.79(3)
_cell_angle_beta                 88.02(2)
_cell_angle_gamma                71.90(2)
_cell_formula_units_Z            2
_cell_length_a                   18.602(3)
_cell_length_b                   18.964(4)
_cell_length_c                   21.684(9)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     7266(4)
_computing_cell_refinement       SAME
_computing_data_collection       'BRUKER SOFTWARE'
_computing_data_reduction        SAME
_computing_molecular_graphics    SAME
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.536
_diffrn_measured_fraction_theta_max 0.536
_diffrn_measurement_device_type  'BRUKER P4'
_diffrn_measurement_method       'THETA 2THETA VAR. SPEED 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13884
_diffrn_reflns_theta_full        24.77
_diffrn_reflns_theta_max         24.77
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.740
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.420
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         13348
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.1056
_refine_ls_shift/su_max          0.271
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3365
_reflns_number_gt                9848
_reflns_number_total             13348
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4300098