Metal–α,ω-Dicarboxylate Complexes. I. Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II) Monohydrate
Suresh, E.; Bhadbhade, M. M.; Acta Crystallographica Section C 53 (1997) 193–195; doi:10.1107/S0108270196012395

data_2005929
_publ_section_title
;Metal--\a,\w-Dicarboxylate Complexes. I.
 Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II)
 Monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              193
_journal_page_last               195
_journal_paper_doi               10.1107/S0108270196012395
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu(C3 H2 O4) (C10 H8 N2) (H2 O)].H2 O'
_chemical_formula_sum            'C13 H14 Cu N2 O6'
_chemical_formula_weight         357.80
_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                105.81(3)
_cell_angle_beta                 104.54(2)
_cell_angle_gamma                105.30(3)
_cell_formula_units_Z            2
_cell_length_a                   7.138(3)
_cell_length_b                   10.148(4)
_cell_length_c                   10.686(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     673.5(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0100
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1955
_diffrn_reflns_theta_max         23.5
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue-green
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       Plate
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.162
_refine_ls_extinction_coef       0.019(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1066
_refine_ls_wR_factor_obs         0.1034
_reflns_number_observed          1831
_reflns_number_total             1955
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            de1039.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0921P)^2^+0.1003P] 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^)+(0.0921P)^2^+0.1003P] 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        673.5(4)
_cod_database_code               2005929