Aqua(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II) Dihydrate
Gasque, Laura; Moreno-Esparza, Rafael; Mollins, Elies; Briansó-Penalva, José Luis; Ruiz-Ramírez, Lena; Medina-Dickinson, Gerardo; Acta Crystallographica Section C 54 (1998) 1848–1850; doi:10.1107/S0108270198008178

data_2007938
_publ_section_title
;Aqua(4,4'-dimethyl-2,2'-bipyridine-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II)
 Dihydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1848
_journal_page_last               1850
_journal_paper_doi               10.1107/S0108270198008178
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
;
[Cu  (C3 H2 O4) (C12 H12 N2) (H2 O)] , 2H2 O
;
_chemical_formula_moiety         'C15 H16 Cu N2 O5 , 2(H2 O)'
_chemical_formula_structural
;
[Cu (H2 O) (C3 H2 O4) (C12 H12 N2)]  2(H2 O)
;
_chemical_formula_sum            'C15 H20 Cu N2 O7'
_chemical_formula_weight         403.87
_chemical_name_systematic
' (Maleate)(aqua)(4,4'dimethyl-2,2'-bipyridine) copper(II) dihydrate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.97800(10)
_cell_length_b                   17.156(3)
_cell_length_c                   13.996(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      11.5
_cell_volume                     1675.5(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'XPMA and ZORTEP (Zsolnai, 1996)'
_computing_publication_material  'CIFTAB in SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.122
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2608
_diffrn_reflns_theta_full        30.4
_diffrn_reflns_theta_max         30.4
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   \y_scan
_exptl_absorpt_process_details   ' (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    H_atoms:_see_below
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.130
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.102
_refine_ls_wR_factor_ref         0.115
_reflns_number_gt                1474
_reflns_number_total             2608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1117.cif
_cod_data_source_block           rm15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0620P)^2^] 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^)+(0.0620P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007938