Polynuclear Complexes of Copper(I) and the 2-(3(5)-Pyrazolyl)-6-methylpyridine Ligand: Structures and Reactivity toward Small Molecules
Kuljeet Singh; Jeffrey R. Long; Pericles Stavropoulos; Inorganic Chemistry 37 (1998) 1073–1079; doi:10.1021/ic9708071

data_4322669
_publ_section_title
;
 Polynuclear Complexes of Copper(I) and the
 2-(3(5)-Pyrazolyl)-6-methylpyridine Ligand: Structures and Reactivity
 toward Small Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1073
_journal_page_last               1079
_journal_paper_doi               10.1021/ic9708071
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C60 H48 Cu4 F12 N21 P2'
_chemical_formula_weight         1607.29
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                81.4330(10)
_cell_angle_beta                 82.7110(10)
_cell_angle_gamma                66.6320(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4437(4)
_cell_length_b                   12.6820(4)
_cell_length_c                   23.2492(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3321.16(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      134(2)
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13906
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    1.402
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             1618
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.188
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.191
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_obs          0.0729
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+31.3312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1928
_refine_ls_wR_factor_obs         0.1631
_reflns_number_observed          7142
_reflns_number_total             9301
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9708071_4.cif
_cod_data_source_block           Structure7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+31.3312P] 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^)+(0.0499P)^2^+31.3312P] 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        3321.2(2)
_cod_database_code               4322669