Copper(II) carboxylates with 2-aminopyridine. Synthesis, characterization and a study of the dimer–monomer equilibrium in acetonitrile solutions by VIS-spectroscopic and microcalorimetric titrations
Lah, Nina; Giester, Gerald; Lah, Jurij; Šegedin, Primož; Leban, Ivan; New Journal of Chemistry 25 (2001) 753–; doi:10.1039/b009807h

data_7051094
_publ_section_title
;
 Copper(II) carboxylates with 2-aminopyridine. Synthesis,
 characterization and a study of the dimer--monomer equilibrium in
 acetonitrile solutions by VIS-spectroscopic and microcalorimetric
 titrations
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              753
_journal_paper_doi               10.1039/b009807h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C26 H42 Cu N4 O4'
_chemical_formula_weight         538.18
_chemical_name_systematic
;
bis(octanoato-O)bis(2-aminopyridine)copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.427(2)
_cell_length_b                   25.312(5)
_cell_length_c                   13.734(3)
_cell_measurement_reflns_used    10858
_cell_measurement_temperature    293(2)
_cell_volume                     2824.1(11)
_computing_cell_refinement
'DENZO and SCALEPACK, Otwinowski and Minor, 1997'
_computing_data_collection       'COLLECT, Nonius, 1998'
_computing_data_reduction
'DENZO and SCALEPACK, Otwinowski and Minor, 1997'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10858
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+5.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                3544
_reflns_number_total             5731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009807h.txt
_cod_data_source_block           structure_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0417P)^2^+5.1930P] 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^)+(0.0417P)^2^+5.1930P] 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 21/n'
_cod_database_code               7051094