Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(di-2-pyridyl-κ<i>N</i>-amine)copper(II) Dihydrate
Sujittra Youngme; Chaveng Pakawatchai; Hoong-Kun Fun; Kandasamy Chinnakali; Acta Crystallographica Section C 54 (1998) 1586–1588; doi:10.1107/S0108270198006441

data_2007793
_publ_section_title
;Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(di-2-pyridyl-\k<i>N</i>-amine)copper(II)
 Dihydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1586
_journal_page_last               1588
_journal_paper_doi               10.1107/S0108270198006441
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C10 H9 N3)], 2H2 O1'
_chemical_formula_moiety         'C14 H15 Cu N3 O4 , 2(H2 O)'
_chemical_formula_sum            'C14 H19 Cu N3 O6'
_chemical_formula_weight         388.86
_chemical_name_systematic
;
Bis acetato-2,2'-bipyridylamine copper(II). Dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                83.479(9)
_cell_angle_beta                 76.746(8)
_cell_angle_gamma                73.386(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3161(5)
_cell_length_b                   10.9267(14)
_cell_length_c                   11.2045(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.58
_cell_measurement_theta_min      5.33
_cell_volume                     834.33(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL93 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_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  0.013
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4743
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   'empirical \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.1566P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.085
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          3514
_reflns_number_total             3843
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1235.cif
_cod_data_source_block           cf1235
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.1566P] 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^)+(0.0505P)^2^+0.1566P] 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        834.33(14)
_cod_database_code               2007793