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_7051093
_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            'C42 H72 Cu2 N4 O8'
_chemical_formula_weight         888.12
_chemical_name_systematic
;
tetrakis(octanoato O,O')bis(2-aminopyridine)dicopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 99.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3994(10)
_cell_length_b                   14.738(2)
_cell_length_c                   18.901(3)
_cell_measurement_reflns_used    6579
_cell_measurement_temperature    293(2)
_cell_volume                     2308.7(6)
_computing_cell_refinement
'DENZO and SCALEPACK, Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT, Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK, Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.813
_diffrn_measured_fraction_theta_max 0.813
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6579
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+6.1661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2927
_reflns_number_total             3839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009807h.txt
_cod_data_source_block           structure_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1039P)^2^+6.1661P] 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^)+(0.1039P)^2^+6.1661P] 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      P21/a
_cod_database_code               7051093