Formation of Dinuclear Copper(II) Complexes from a Macrocycle with Built-in Pyrazole Groups
Richard H. Bode; Johan E. Bol; Willem L. Driessen; Frans B. Hulsbergen; Jan Reedijk; Anthony L. Spek; Inorganic Chemistry 38 (1999) 1239–1243; doi:10.1021/ic9811704

data_4321847
_publ_section_title
;
 Formation of Dinuclear Copper(II) Complexes from a Macrocycle with
 Built-in Pyrazole Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1239
_journal_page_last               1243
_journal_paper_doi               10.1021/ic9811704
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C42 H56 Cu2 F12 N12 O16 S4'
_chemical_formula_weight         1468.31
_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                114.528(6)
_cell_angle_beta                 93.872(5)
_cell_angle_gamma                103.208(6)
_cell_formula_units_Z            1
_cell_length_a                   10.9305(8)
_cell_length_b                   12.3260(11)
_cell_length_c                   12.5830(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1476.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.8676
_exptl_absorpt_correction_T_min  0.5022
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+2.1783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                5867
_reflns_number_total             6759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9811704_2.cif
_cod_data_source_block           shelxl
_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^)+(0.0751P)^2^+2.1783P] 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^)+(0.0751P)^2^+2.1783P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1476.06(19)
_cod_database_code               4321847