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_4322666
_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            'C93 H88 Cu8 N24'
_chemical_formula_weight         2050.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9910(2)
_cell_length_b                   17.92540(10)
_cell_length_c                   19.5747(2)
_cell_measurement_temperature    163(2)
_cell_volume                     8969.06(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18094
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.919
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_F_000             4184
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.00003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.201
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_restrained_S_obs      1.216
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_obs          0.0498
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+38.5059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1121
_refine_ls_wR_factor_obs         0.0986
_reflns_number_observed          4989
_reflns_number_total             6390
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9708071_1.cif
_cod_data_source_block           Structure3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+38.5059P] 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^)+(0.0279P)^2^+38.5059P] 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        8969.06(12)
_cod_database_code               4322666