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_4322668
_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            'C40 H40 Cu2 N12 O'
_chemical_formula_weight         831.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 99.725(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4079(4)
_cell_length_b                   8.4902(3)
_cell_length_c                   17.6487(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1832.49(11)
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7301
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.213
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             860
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.185
_refine_ls_goodness_of_fit_obs   1.237
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_restrained_S_obs      1.237
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_obs          0.0704
_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^)+(0.0360P)^2^+11.8604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1711
_refine_ls_wR_factor_obs         0.1515
_reflns_number_observed          1989
_reflns_number_total             2631
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9708071_3.cif
_cod_data_source_block           Structure6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+11.8604P] 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^)+(0.0360P)^2^+11.8604P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               4322668