Bis[2-(2-pyridylmethylaminomethyl)phenol]copper(II) Diacetate Trihydrate [Cu(HBPA)~2~](CH~3~COO)~2~.3H~2~O
Neves, A.; Vencato, I.; Verani, C. N.; Acta Crystallographica Section C 52 (1996) 1648–1651; doi:10.1107/S0108270196000108

data_2005120
_publ_contact_author
;
    Dr Ivo Vencato
    Departamento F\'isica
    UFSC
    88040-900 Florian\'opolis
    SC
    Brazil
;
_publ_section_title
;
 Bis[2-(2-pyridylmethylaminomethyl)phenol]copper(II) Diacetate
 Trihydrate [Cu(HBPA)~2~](CH~3~COO)~2~.3H~2~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1648
_journal_page_last               1651
_journal_paper_doi               10.1107/S0108270196000108
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu1 (C13 H14 N2 O)2] (C H3 O2)2 , 3H2 O1'
_chemical_formula_moiety
'[Cu1 (C26 H28 N4 O2)] 2+, 2(C H3 C O2) -, 3(H2 O1)'
_chemical_formula_sum            'C30 H40 Cu N4 O9'
_chemical_formula_weight         664.21
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'MolEN (Fair, 1990)'
_cell_angle_alpha                106.880(10)
_cell_angle_beta                 102.950(10)
_cell_angle_gamma                94.380(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3560(10)
_cell_length_b                   11.8620(10)
_cell_length_c                   12.9890(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      9.70
_cell_volume                     1612.8(3)
_computing_cell_refinement       MolEN
_computing_data_collection       'CAD4-Express (Nonius, 1993)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SIR92 (Burla et al., 1992)'
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5668
_diffrn_reflns_theta_max         24.97
_diffrn_standards_decay_%        -3.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_type
'empirical, \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4550
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.252
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0823
_reflns_number_observed          4550
_reflns_number_total             5367
_reflns_observed_criterion       'F > 6.0\s(F)'
_cod_data_source_file            fg1104.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-04-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1612.80(10)
_cod_original_formula_sum        'Cu1 C30 H40 N4 O9'
_cod_database_code               2005120